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Merge branch 'development' into 'python-vtk-improvements' 

# Conflicts:
#   python/damask/_vtk.py
This commit is contained in:
Philip Eisenlohr 2022-02-23 14:20:52 +00:00
parent 08a96f64f5 f4a15f5796
commit 320ab70270
44 changed files with 618 additions and 486 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
.gitlab-ci.yml
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@ -232,7 +232,9 @@ update_revision:
- git pull - git pull
- export VERSION=$(git describe ${CI_COMMIT_SHA}) - export VERSION=$(git describe ${CI_COMMIT_SHA})
- echo ${VERSION} > python/damask/VERSION - echo ${VERSION} > python/damask/VERSION
- git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION" - >
git diff-index --quiet HEAD ||
git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
- if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
only: only:
- development - development

2
PRIVATE

@ -1 +1 @@
Subproject commit e663a548b10ee3f9ced35c5a5105bd6824d3eebf Subproject commit 4c8116ba3b9e9fbb325a580705028e8310139117

1
examples/config/homogenization/8grains.yaml Normal file
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@ -0,0 +1 @@
N_constituents: 8

4
examples/config/homogenization/Homogenization_Isostrain_Parallel3.config
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@ -1,4 +0,0 @@
[Parallel3]
mech isostrain
nconstituents 3
mapping sum # or 'parallel'

1
examples/config/homogenization/bicrystal.yaml Normal file
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@ -0,0 +1 @@
N_constituents: 2

3
examples/config/homogenization/damage/pass_direct.yaml Normal file
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@ -0,0 +1,3 @@
# For single point calculations, requires N_constituents = 1
type: pass
output: ['T']

1
examples/config/homogenization/direct.yaml Normal file
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@ -0,0 +1 @@
N_constituents: 1

18
examples/config/homogenization/mechanical/RGC_8grains.yaml
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@ -1,10 +1,8 @@
8Grains: # For Relaxed Grain Cluster homogenization, requires N_constituents = 8
N_constituents: 8 type: RGC
mechanical: D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
type: RGC a_g: [0.0, 0.0, 0.0]
D_alpha: [4.0e-06, 4.0e-06, 2.0e-06] c_alpha: 2.0
a_g: [0.0, 0.0, 0.0] cluster_size: [2, 2, 2]
c_alpha: 2.0 output: [M, Delta_V, avg_dot_a, max_dot_a]
cluster_size: [2, 2, 2] xi_alpha: 10.0
output: [M, Delta_V, avg_dot_a, max_dot_a]
xi_alpha: 10.0

3
examples/config/homogenization/mechanical/isostrain_Taylor2.yaml
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@ -1,3 +0,0 @@
Taylor2:
N_constituents: 2
mechanical: {type: isostrain}

3
examples/config/homogenization/mechanical/isostrain_polycrystal.yaml Normal file
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@ -0,0 +1,3 @@
# For Taylor homogenization with N_constituents > 1
type: isostrain
output: ['F', 'P']

3
examples/config/homogenization/mechanical/pass_direct.yaml Normal file
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@ -0,0 +1,3 @@
# For single point calculations, requires N_constituents = 1
type: pass
output: ['F', 'P']

3
examples/config/homogenization/thermal/isotemperature_polycrystal.yaml Normal file
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@ -0,0 +1,3 @@
# For homogenization with N_constituents > 1
type: isotemperature
output: ['T']

3
examples/config/homogenization/thermal/pass_direct.yaml Normal file
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@ -0,0 +1,3 @@
# For single point calculations, requires N_constituents = 1
type: pass
output: ['T']

2
examples/config/phase/thermal/Al.yaml
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@ -5,6 +5,8 @@ references:
fit to Tab. 3.4.1 (RRR=1000, T_min=200K, T_max=900K) fit to Tab. 3.4.1 (RRR=1000, T_min=200K, T_max=900K)
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
output: [T]
K_11: 2.380e+2 K_11: 2.380e+2
K_11,T: 2.068e-3 K_11,T: 2.068e-3
K_11,T^2: -7.765e-5 K_11,T^2: -7.765e-5

2
examples/config/phase/thermal/Cu.yaml
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@ -5,6 +5,8 @@ references:
fit to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K) fit to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K)
- https://www.mit.edu/~6.777/matprops/copper.htm - https://www.mit.edu/~6.777/matprops/copper.htm
output: [T]
K_11: 4.039e+2 K_11: 4.039e+2
K_11,T: -8.119e-2 K_11,T: -8.119e-2
K_11,T^2: 1.454e-5 K_11,T^2: 1.454e-5

2
examples/config/phase/thermal/Fe.yaml
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@ -5,6 +5,8 @@ references:
fit to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K) fit to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K)
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
output: [T]
K_11: 8.055e+1 K_11: 8.055e+1
K_11,T: -1.051e-1 K_11,T: -1.051e-1
K_11,T^2: 5.464e-5 K_11,T^2: 5.464e-5

2
examples/config/phase/thermal/Ni.yaml
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@ -5,6 +5,8 @@ references:
fit to Tab. 35R (T_min=150K, T_max=500K) fit to Tab. 35R (T_min=150K, T_max=500K)
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
output: [T]
K_11: 9.132e+1 K_11: 9.132e+1
K_11,T: -1.525e-1 K_11,T: -1.525e-1
K_11,T^2: 3.053e-4 K_11,T^2: 3.053e-4

2
examples/config/phase/thermal/Sn-beta.yaml
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@ -5,6 +5,8 @@ references:
fit to Tab. 61R (T_min=100K, T_max=400K) fit to Tab. 61R (T_min=100K, T_max=400K)
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
output: [T]
K_11: 7.414e+1 K_11: 7.414e+1
K_11,T: -6.465e-2 K_11,T: -6.465e-2
K_11,T^2: 2.066e-4 K_11,T^2: 2.066e-4

2
examples/config/phase/thermal/W.yaml
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@ -5,6 +5,8 @@ references:
fit to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K) fit to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K)
- https://www.mit.edu/~6.777/matprops/tungsten.htm - https://www.mit.edu/~6.777/matprops/tungsten.htm
output: [T]
K_11: 1.758e+2 K_11: 1.758e+2
K_11,T: -1.605e-1 K_11,T: -1.605e-1
K_11,T^2: 1.160e-4 K_11,T^2: 1.160e-4

2
python/damask/VERSION
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@ -1 +1 @@
v3.0.0-alpha6 v3.0.0-alpha6-23-gf944975ac

4
python/damask/_colormap.py
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@ -141,7 +141,7 @@ class Colormap(mpl.colors.ListedColormap):
) )
if model.lower() not in toMsh: if model.lower() not in toMsh:
raise ValueError(f'Invalid color model: {model}.') raise ValueError(f'invalid color model "{model}"')
low_high = np.vstack((low,high)).astype(float) low_high = np.vstack((low,high)).astype(float)
out_of_bounds = np.bool_(False) out_of_bounds = np.bool_(False)
@ -156,7 +156,7 @@ class Colormap(mpl.colors.ListedColormap):
out_of_bounds = np.any(low_high[:,0]<0) out_of_bounds = np.any(low_high[:,0]<0)
if out_of_bounds: if out_of_bounds:
raise ValueError(f'{model.upper()} colors {low_high[0]} | {low_high[1]} are out of bounds.') raise ValueError(f'{model.upper()} colors {low_high[0]} | {low_high[1]} are out of bounds')
low_,high_ = map(toMsh[model.lower()],low_high) low_,high_ = map(toMsh[model.lower()],low_high)
msh = map(functools.partial(Colormap._interpolate_msh,low=low_,high=high_),np.linspace(0,1,N)) msh = map(functools.partial(Colormap._interpolate_msh,low=low_,high=high_),np.linspace(0,1,N))

128
python/damask/_crystal.py
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@ -29,7 +29,29 @@ lattice_symmetries: Dict[CrystalLattice, CrystalFamily] = {
class Crystal(): class Crystal():
"""Crystal lattice.""" """
Representation of a crystal as (general) crystal family or (more specific) as a scaled Bravais lattice.
Examples
--------
Cubic crystal family:
>>> import damask
>>> cubic = damask.Crystal(family='cubic')
>>> cubic
Crystal family: cubic
Body-centered cubic Bravais lattice with parameters of iron:
>>> import damask
>>> Fe = damask.Crystal(lattice='cI', a=287e-12)
>>> Fe
Crystal family: cubic
Bravais lattice: cI
a=2.87e-10 m, b=2.87e-10 m, c=2.87e-10 m
α=90°, β=90°, γ=90°
"""
def __init__(self, *, def __init__(self, *,
family: CrystalFamily = None, family: CrystalFamily = None,
@ -38,7 +60,7 @@ class Crystal():
alpha: float = None, beta: float = None, gamma: float = None, alpha: float = None, beta: float = None, gamma: float = None,
degrees: bool = False): degrees: bool = False):
""" """
Representation of crystal in terms of crystal family or Bravais lattice. New representation of a crystal.
Parameters Parameters
---------- ----------
@ -114,10 +136,10 @@ class Crystal():
"""Give short human-readable summary.""" """Give short human-readable summary."""
family = f'Crystal family: {self.family}' family = f'Crystal family: {self.family}'
return family if self.lattice is None else \ return family if self.lattice is None else \
'\n'.join([family, util.srepr([family,
f'Bravais lattice: {self.lattice}', f'Bravais lattice: {self.lattice}',
'a={:.5g}m, b={:.5g}m, c={:.5g}m'.format(*self.parameters[:3]), 'a={:.5g} m, b={:.5g} m, c={:.5g} m'.format(*self.parameters[:3]),
'α={:.5g}°, β={:.5g}°, γ={:.5g}°'.format(*np.degrees(self.parameters[3:]))]) 'α={:.5g}°, β={:.5g}°, γ={:.5g}°'.format(*np.degrees(self.parameters[3:]))])
def __eq__(self, def __eq__(self,
@ -243,6 +265,76 @@ class Crystal():
return _basis.get(self.family, None) return _basis.get(self.family, None)
@property
def symmetry_operations(self) -> Rotation:
"""Symmetry operations as Rotations."""
_symmetry_operations: Dict[CrystalFamily, List] = {
'cubic': [
[ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ],
[ 0.0, 0.0, 1.0, 0.0 ],
[ 0.0, 0.0, 0.0, 1.0 ],
[ 0.0, 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2) ],
[ 0.0, 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2) ],
[ 0.0, 0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2) ],
[ 0.0, 0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2) ],
[ 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
[ 0.0, -0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
[ 0.5, 0.5, 0.5, 0.5 ],
[-0.5, 0.5, 0.5, 0.5 ],
[-0.5, 0.5, 0.5, -0.5 ],
[-0.5, 0.5, -0.5, 0.5 ],
[-0.5, -0.5, 0.5, 0.5 ],
[-0.5, -0.5, 0.5, -0.5 ],
[-0.5, -0.5, -0.5, 0.5 ],
[-0.5, 0.5, -0.5, -0.5 ],
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
[-0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2), 0.0 ],
[-0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2), 0.0 ],
[-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ],
[-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ],
],
'hexagonal': [
[ 1.0, 0.0, 0.0, 0.0 ],
[-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ],
[ 0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
[ 0.0, 0.0, 0.0, 1.0 ],
[-0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
[-0.5*np.sqrt(3), 0.0, 0.0, 0.5 ],
[ 0.0, 1.0, 0.0, 0.0 ],
[ 0.0, -0.5*np.sqrt(3), 0.5, 0.0 ],
[ 0.0, 0.5, -0.5*np.sqrt(3), 0.0 ],
[ 0.0, 0.0, 1.0, 0.0 ],
[ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ],
[ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ],
],
'tetragonal': [
[ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ],
[ 0.0, 0.0, 1.0, 0.0 ],
[ 0.0, 0.0, 0.0, 1.0 ],
[ 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
[ 0.0, -0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
],
'orthorhombic': [
[ 1.0,0.0,0.0,0.0 ],
[ 0.0,1.0,0.0,0.0 ],
[ 0.0,0.0,1.0,0.0 ],
[ 0.0,0.0,0.0,1.0 ],
],
'monoclinic': [
[ 1.0,0.0,0.0,0.0 ],
[ 0.0,0.0,1.0,0.0 ],
],
'triclinic': [
[ 1.0,0.0,0.0,0.0 ],
]}
return Rotation.from_quaternion(_symmetry_operations[self.family],accept_homomorph=True)
@property @property
def ratio(self): def ratio(self):
"""Return axes ratios of own lattice.""" """Return axes ratios of own lattice."""
@ -323,7 +415,8 @@ class Crystal():
Parameters Parameters
---------- ----------
direction|plane : numpy.ndarray, shape (...,3) direction|plane : numpy.ndarray, shape (...,3)
Vector along direction or plane normal. Real space vector along direction or
reciprocal space vector along plane normal.
Returns Returns
------- -------
@ -344,7 +437,7 @@ class Crystal():
uvw: FloatSequence = None, uvw: FloatSequence = None,
hkl: FloatSequence = None) -> np.ndarray: hkl: FloatSequence = None) -> np.ndarray:
""" """
Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl). Calculate crystal frame vector corresponding to lattice direction [uvw] or plane normal (hkl).
Parameters Parameters
---------- ----------
@ -354,7 +447,24 @@ class Crystal():
Returns Returns
------- -------
vector : numpy.ndarray, shape (...,3) vector : numpy.ndarray, shape (...,3)
Crystal frame vector along [uvw] direction or (hkl) plane normal. Crystal frame vector in real space along [uvw] direction or
in reciprocal space along (hkl) plane normal.
Examples
--------
Crystal frame vector (real space) of Magnesium corresponding to [1,1,0] direction:
>>> import damask
>>> Mg = damask.Crystal(lattice='hP', a=321e-12, c=521e-12)
>>> Mg.to_frame(uvw=[1, 1, 0])
array([1.60500000e-10, 2.77994155e-10, 0.00000000e+00])
Crystal frame vector (reciprocal space) of Titanium along (1,0,0) plane normal:
>>> import damask
>>> Ti = damask.Crystal(lattice='hP', a=0.295e-9, c=0.469e-9)
>>> Ti.to_frame(hkl=(1, 0, 0))
array([ 3.38983051e+09, 1.95711956e+09, -4.15134508e-07])
""" """
if (uvw is not None) ^ (hkl is None): if (uvw is not None) ^ (hkl is None):

12
python/damask/_grid.py
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@ -108,7 +108,7 @@ class Grid:
if len(material.shape) != 3: if len(material.shape) != 3:
raise ValueError(f'invalid material shape {material.shape}') raise ValueError(f'invalid material shape {material.shape}')
if material.dtype not in np.sctypes['float'] and material.dtype not in np.sctypes['int']: if material.dtype not in np.sctypes['float'] and material.dtype not in np.sctypes['int']:
raise TypeError(f'invalid material data type {material.dtype}') raise TypeError(f'invalid material data type "{material.dtype}"')
self._material = np.copy(material) self._material = np.copy(material)
@ -229,7 +229,7 @@ class Grid:
except ValueError: except ValueError:
header_length,keyword = (-1, 'invalid') header_length,keyword = (-1, 'invalid')
if not keyword.startswith('head') or header_length < 3: if not keyword.startswith('head') or header_length < 3:
raise TypeError('header length information missing or invalid') raise TypeError('invalid or missing header length information')
comments = [] comments = []
content = f.readlines() content = f.readlines()
@ -259,7 +259,7 @@ class Grid:
i += len(items) i += len(items)
if i != cells.prod(): if i != cells.prod():
raise TypeError(f'invalid file: expected {cells.prod()} entries, found {i}') raise TypeError(f'mismatch between {cells.prod()} expected entries and {i} found')
if not np.any(np.mod(material,1) != 0.0): # no float present if not np.any(np.mod(material,1) != 0.0): # no float present
material = material.astype('int') - (1 if material.min() > 0 else 0) material = material.astype('int') - (1 if material.min() > 0 else 0)
@ -823,7 +823,7 @@ class Grid:
""" """
if not set(directions).issubset(valid := ['x', 'y', 'z']): if not set(directions).issubset(valid := ['x', 'y', 'z']):
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified') raise ValueError(f'invalid direction "{set(directions).difference(valid)}" specified')
limits: Sequence[Optional[int]] = [None,None] if reflect else [-2,0] limits: Sequence[Optional[int]] = [None,None] if reflect else [-2,0]
mat = self.material.copy() mat = self.material.copy()
@ -859,7 +859,7 @@ class Grid:
""" """
if not set(directions).issubset(valid := ['x', 'y', 'z']): if not set(directions).issubset(valid := ['x', 'y', 'z']):
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified') raise ValueError(f'invalid direction "{set(directions).difference(valid)}" specified')
mat = np.flip(self.material, [valid.index(d) for d in directions if d in valid]) mat = np.flip(self.material, [valid.index(d) for d in directions if d in valid])
@ -1196,7 +1196,7 @@ class Grid:
""" """
if not set(directions).issubset(valid := ['x', 'y', 'z']): if not set(directions).issubset(valid := ['x', 'y', 'z']):
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified') raise ValueError(f'invalid direction "{set(directions).difference(valid)}" specified')
o = [[0, self.cells[0]+1, np.prod(self.cells[:2]+1)+self.cells[0]+1, np.prod(self.cells[:2]+1)], o = [[0, self.cells[0]+1, np.prod(self.cells[:2]+1)+self.cells[0]+1, np.prod(self.cells[:2]+1)],
[0, np.prod(self.cells[:2]+1), np.prod(self.cells[:2]+1)+1, 1], [0, np.prod(self.cells[:2]+1), np.prod(self.cells[:2]+1)+1, 1],

74
python/damask/_orientation.py
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@ -1,6 +1,6 @@
import inspect import inspect
import copy import copy
from typing import Union, Callable, List, Dict, Any, Tuple, TypeVar from typing import Union, Callable, Dict, Any, Tuple, TypeVar
import numpy as np import numpy as np
@ -780,76 +780,6 @@ class Orientation(Rotation,Crystal):
return rgb return rgb
@property
def symmetry_operations(self) -> Rotation:
"""Symmetry operations as Rotations."""
_symmetry_operations: Dict[CrystalFamily, List] = {
'cubic': [
[ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ],
[ 0.0, 0.0, 1.0, 0.0 ],
[ 0.0, 0.0, 0.0, 1.0 ],
[ 0.0, 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2) ],
[ 0.0, 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2) ],
[ 0.0, 0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2) ],
[ 0.0, 0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2) ],
[ 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
[ 0.0, -0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
[ 0.5, 0.5, 0.5, 0.5 ],
[-0.5, 0.5, 0.5, 0.5 ],
[-0.5, 0.5, 0.5, -0.5 ],
[-0.5, 0.5, -0.5, 0.5 ],
[-0.5, -0.5, 0.5, 0.5 ],
[-0.5, -0.5, 0.5, -0.5 ],
[-0.5, -0.5, -0.5, 0.5 ],
[-0.5, 0.5, -0.5, -0.5 ],
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
[-0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2), 0.0 ],
[-0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2), 0.0 ],
[-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ],
[-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ],
],
'hexagonal': [
[ 1.0, 0.0, 0.0, 0.0 ],
[-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ],
[ 0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
[ 0.0, 0.0, 0.0, 1.0 ],
[-0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
[-0.5*np.sqrt(3), 0.0, 0.0, 0.5 ],
[ 0.0, 1.0, 0.0, 0.0 ],
[ 0.0, -0.5*np.sqrt(3), 0.5, 0.0 ],
[ 0.0, 0.5, -0.5*np.sqrt(3), 0.0 ],
[ 0.0, 0.0, 1.0, 0.0 ],
[ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ],
[ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ],
],
'tetragonal': [
[ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ],
[ 0.0, 0.0, 1.0, 0.0 ],
[ 0.0, 0.0, 0.0, 1.0 ],
[ 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
[ 0.0, -0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
],
'orthorhombic': [
[ 1.0,0.0,0.0,0.0 ],
[ 0.0,1.0,0.0,0.0 ],
[ 0.0,0.0,1.0,0.0 ],
[ 0.0,0.0,0.0,1.0 ],
],
'monoclinic': [
[ 1.0,0.0,0.0,0.0 ],
[ 0.0,0.0,1.0,0.0 ],
],
'triclinic': [
[ 1.0,0.0,0.0,0.0 ],
]}
return Rotation.from_quaternion(_symmetry_operations[self.family],accept_homomorph=True)
#################################################################################################### ####################################################################################################
# functions that require lattice, not just family # functions that require lattice, not just family
@ -919,7 +849,7 @@ class Orientation(Rotation,Crystal):
""" """
if (N_slip is not None) ^ (N_twin is None): if (N_slip is not None) ^ (N_twin is None):
raise KeyError('Specify either "N_slip" or "N_twin"') raise KeyError('specify either "N_slip" or "N_twin"')
kinematics,active = (self.kinematics('slip'),N_slip) if N_twin is None else \ kinematics,active = (self.kinematics('slip'),N_slip) if N_twin is None else \
(self.kinematics('twin'),N_twin) (self.kinematics('twin'),N_twin)

16
python/damask/_result.py
View File

@ -32,10 +32,10 @@ def _view_transition(what,datasets,increments,times,phases,homogenizations,field
if (datasets is not None and what is None) or (what is not None and datasets is None): if (datasets is not None and what is None) or (what is not None and datasets is None):
raise ValueError('"what" and "datasets" need to be used as a pair') raise ValueError('"what" and "datasets" need to be used as a pair')
if datasets is not None or what is not None: if datasets is not None or what is not None:
warnings.warn('Arguments "what" and "datasets" will be removed in DAMASK v3.0.0-alpha7', DeprecationWarning,2) warnings.warn('arguments "what" and "datasets" will be removed in DAMASK v3.0.0-alpha7', DeprecationWarning,2)
return what,datasets return what,datasets
if sum(1 for _ in filter(None.__ne__, [increments,times,phases,homogenizations,fields])) > 1: if sum(1 for _ in filter(None.__ne__, [increments,times,phases,homogenizations,fields])) > 1:
raise ValueError('Only one out of "increments", "times", "phases", "homogenizations", and "fields" can be used') raise ValueError('only one out of "increments", "times", "phases", "homogenizations", and "fields" can be used')
else: else:
if increments is not None: return "increments", increments if increments is not None: return "increments", increments
if times is not None: return "times", times if times is not None: return "times", times
@ -115,7 +115,7 @@ class Result:
self.version_minor = f.attrs['DADF5_version_minor'] self.version_minor = f.attrs['DADF5_version_minor']
if self.version_major != 0 or not 12 <= self.version_minor <= 14: if self.version_major != 0 or not 12 <= self.version_minor <= 14:
raise TypeError(f'Unsupported DADF5 version {self.version_major}.{self.version_minor}') raise TypeError(f'unsupported DADF5 version "{self.version_major}.{self.version_minor}"')
if self.version_major == 0 and self.version_minor < 14: if self.version_major == 0 and self.version_minor < 14:
self.export_setup = None self.export_setup = None
@ -490,7 +490,7 @@ class Result:
""" """
if self._protected: if self._protected:
raise PermissionError('Renaming datasets not permitted') raise PermissionError('rename datasets')
with h5py.File(self.fname,'a') as f: with h5py.File(self.fname,'a') as f:
for inc in self.visible['increments']: for inc in self.visible['increments']:
@ -529,7 +529,7 @@ class Result:
""" """
if self._protected: if self._protected:
raise PermissionError('Removing datasets not permitted') raise PermissionError('delete datasets')
with h5py.File(self.fname,'a') as f: with h5py.File(self.fname,'a') as f:
for inc in self.visible['increments']: for inc in self.visible['increments']:
@ -639,7 +639,7 @@ class Result:
data = eval(formula) data = eval(formula)
if not hasattr(data,'shape') or data.shape[0] != kwargs[d]['data'].shape[0]: if not hasattr(data,'shape') or data.shape[0] != kwargs[d]['data'].shape[0]:
raise ValueError("'{}' results in invalid shape".format(kwargs['formula'])) raise ValueError('"{}" results in invalid shape'.format(kwargs['formula']))
return { return {
'data': data, 'data': data,
@ -939,7 +939,7 @@ class Result:
elif T_sym['meta']['unit'] == 'Pa': elif T_sym['meta']['unit'] == 'Pa':
k = 'stress' k = 'stress'
if k not in ['stress', 'strain']: if k not in ['stress', 'strain']:
raise ValueError(f'invalid von Mises kind {kind}') raise ValueError(f'invalid von Mises kind "{kind}"')
return { return {
'data': (mechanics.equivalent_strain_Mises if k=='strain' else \ 'data': (mechanics.equivalent_strain_Mises if k=='strain' else \
@ -1633,7 +1633,7 @@ class Result:
elif mode.lower()=='point': elif mode.lower()=='point':
v = VTK.from_poly_data(self.coordinates0_point) v = VTK.from_poly_data(self.coordinates0_point)
else: else:
raise ValueError(f'invalid mode {mode}') raise ValueError(f'invalid mode "{mode}"')
v.comments = util.execution_stamp('Result','export_VTK') v.comments = util.execution_stamp('Result','export_VTK')

48
python/damask/_rotation.py
View File

@ -279,7 +279,7 @@ class Rotation:
p = q_m*p_o + q_o*p_m + _P * np.cross(p_m,p_o) p = q_m*p_o + q_o*p_m + _P * np.cross(p_m,p_o)
return self.copy(Rotation(np.block([q,p]))._standardize()) return self.copy(Rotation(np.block([q,p]))._standardize())
else: else:
raise TypeError('Use "R@b", i.e. matmul, to apply rotation "R" to object "b"') raise TypeError('use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
def __imul__(self: MyType, def __imul__(self: MyType,
other: MyType) -> MyType: other: MyType) -> MyType:
@ -314,7 +314,7 @@ class Rotation:
if isinstance(other,Rotation): if isinstance(other,Rotation):
return self*~other return self*~other
else: else:
raise TypeError('Use "R@b", i.e. matmul, to apply rotation "R" to object "b"') raise TypeError('use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
def __itruediv__(self: MyType, def __itruediv__(self: MyType,
other: MyType) -> MyType: other: MyType) -> MyType:
@ -365,11 +365,11 @@ class Rotation:
R = self.as_matrix() R = self.as_matrix()
return np.einsum('...im,...jn,...ko,...lp,...mnop',R,R,R,R,other) return np.einsum('...im,...jn,...ko,...lp,...mnop',R,R,R,R,other)
else: else:
raise ValueError('Can only rotate vectors, 2nd order tensors, and 4th order tensors') raise ValueError('can only rotate vectors, 2nd order tensors, and 4th order tensors')
elif isinstance(other, Rotation): elif isinstance(other, Rotation):
raise TypeError('Use "R1*R2", i.e. multiplication, to compose rotations "R1" and "R2"') raise TypeError('use "R1*R2", i.e. multiplication, to compose rotations "R1" and "R2"')
else: else:
raise TypeError(f'Cannot rotate {type(other)}') raise TypeError(f'cannot rotate "{type(other)}"')
apply = __matmul__ apply = __matmul__
@ -731,7 +731,7 @@ class Rotation:
""" """
qu = np.array(q,dtype=float) qu = np.array(q,dtype=float)
if qu.shape[:-2:-1] != (4,): if qu.shape[:-2:-1] != (4,):
raise ValueError('Invalid shape.') raise ValueError('invalid shape')
if abs(P) != 1: if abs(P) != 1:
raise ValueError('P ∉ {-1,1}') raise ValueError('P ∉ {-1,1}')
@ -740,9 +740,9 @@ class Rotation:
qu[qu[...,0] < 0.0] *= -1 qu[qu[...,0] < 0.0] *= -1
else: else:
if np.any(qu[...,0] < 0.0): if np.any(qu[...,0] < 0.0):
raise ValueError('Quaternion with negative first (real) component.') raise ValueError('quaternion with negative first (real) component')
if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0,rtol=0.0)): if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0,rtol=0.0)):
raise ValueError('Quaternion is not of unit length.') raise ValueError('quaternion is not of unit length')
return Rotation(qu) return Rotation(qu)
@ -767,11 +767,11 @@ class Rotation:
""" """
eu = np.array(phi,dtype=float) eu = np.array(phi,dtype=float)
if eu.shape[:-2:-1] != (3,): if eu.shape[:-2:-1] != (3,):
raise ValueError('Invalid shape.') raise ValueError('invalid shape')
eu = np.radians(eu) if degrees else eu eu = np.radians(eu) if degrees else eu
if np.any(eu < 0.0) or np.any(eu > 2.0*np.pi) or np.any(eu[...,1] > np.pi): # ToDo: No separate check for PHI if np.any(eu < 0.0) or np.any(eu > 2.0*np.pi) or np.any(eu[...,1] > np.pi): # ToDo: No separate check for PHI
raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π].') raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π]')
return Rotation(Rotation._eu2qu(eu)) return Rotation(Rotation._eu2qu(eu))
@ -798,7 +798,7 @@ class Rotation:
""" """
ax = np.array(axis_angle,dtype=float) ax = np.array(axis_angle,dtype=float)
if ax.shape[:-2:-1] != (4,): if ax.shape[:-2:-1] != (4,):
raise ValueError('Invalid shape.') raise ValueError('invalid shape')
if abs(P) != 1: if abs(P) != 1:
raise ValueError('P ∉ {-1,1}') raise ValueError('P ∉ {-1,1}')
@ -806,10 +806,10 @@ class Rotation:
if degrees: ax[..., 3] = np.radians(ax[...,3]) if degrees: ax[..., 3] = np.radians(ax[...,3])
if normalize: ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1,keepdims=True) if normalize: ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1,keepdims=True)
if np.any(ax[...,3] < 0.0) or np.any(ax[...,3] > np.pi): if np.any(ax[...,3] < 0.0) or np.any(ax[...,3] > np.pi):
raise ValueError('Axis–angle rotation angle outside of [0..π].') raise ValueError('axis–angle rotation angle outside of [0..π]')
if not np.all(np.isclose(np.linalg.norm(ax[...,0:3],axis=-1), 1.0)): if not np.all(np.isclose(np.linalg.norm(ax[...,0:3],axis=-1), 1.0)):
print(np.linalg.norm(ax[...,0:3],axis=-1)) print(np.linalg.norm(ax[...,0:3],axis=-1))
raise ValueError('Axis–angle rotation axis is not of unit length.') raise ValueError('axis–angle rotation axis is not of unit length')
return Rotation(Rotation._ax2qu(ax)) return Rotation(Rotation._ax2qu(ax))
@ -832,7 +832,7 @@ class Rotation:
""" """
om = np.array(basis,dtype=float) om = np.array(basis,dtype=float)
if om.shape[-2:] != (3,3): if om.shape[-2:] != (3,3):
raise ValueError('Invalid shape.') raise ValueError('invalid shape')
if reciprocal: if reciprocal:
om = np.linalg.inv(tensor.transpose(om)/np.pi) # transform reciprocal basis set om = np.linalg.inv(tensor.transpose(om)/np.pi) # transform reciprocal basis set
@ -841,11 +841,11 @@ class Rotation:
(U,S,Vh) = np.linalg.svd(om) # singular value decomposition (U,S,Vh) = np.linalg.svd(om) # singular value decomposition
om = np.einsum('...ij,...jl',U,Vh) om = np.einsum('...ij,...jl',U,Vh)
if not np.all(np.isclose(np.linalg.det(om),1.0)): if not np.all(np.isclose(np.linalg.det(om),1.0)):
raise ValueError('Orientation matrix has determinant ≠ 1.') raise ValueError('orientation matrix has determinant ≠ 1')
if not np.all(np.isclose(np.einsum('...i,...i',om[...,0],om[...,1]), 0.0)) \ if not np.all(np.isclose(np.einsum('...i,...i',om[...,0],om[...,1]), 0.0)) \
or not np.all(np.isclose(np.einsum('...i,...i',om[...,1],om[...,2]), 0.0)) \ or not np.all(np.isclose(np.einsum('...i,...i',om[...,1],om[...,2]), 0.0)) \
or not np.all(np.isclose(np.einsum('...i,...i',om[...,2],om[...,0]), 0.0)): or not np.all(np.isclose(np.einsum('...i,...i',om[...,2],om[...,0]), 0.0)):
raise ValueError('Orientation matrix is not orthogonal.') raise ValueError('orientation matrix is not orthogonal')
return Rotation(Rotation._om2qu(om)) return Rotation(Rotation._om2qu(om))
@ -879,7 +879,7 @@ class Rotation:
a_ = np.array(a) a_ = np.array(a)
b_ = np.array(b) b_ = np.array(b)
if a_.shape[-2:] != (2,3) or b_.shape[-2:] != (2,3) or a_.shape != b_.shape: if a_.shape[-2:] != (2,3) or b_.shape[-2:] != (2,3) or a_.shape != b_.shape:
raise ValueError('Invalid shape.') raise ValueError('invalid shape')
am = np.stack([ a_[...,0,:], am = np.stack([ a_[...,0,:],
a_[...,1,:], a_[...,1,:],
np.cross(a_[...,0,:],a_[...,1,:]) ],axis=-2) np.cross(a_[...,0,:],a_[...,1,:]) ],axis=-2)
@ -910,16 +910,16 @@ class Rotation:
""" """
ro = np.array(rho,dtype=float) ro = np.array(rho,dtype=float)
if ro.shape[:-2:-1] != (4,): if ro.shape[:-2:-1] != (4,):
raise ValueError('Invalid shape.') raise ValueError('invalid shape')
if abs(P) != 1: if abs(P) != 1:
raise ValueError('P ∉ {-1,1}') raise ValueError('P ∉ {-1,1}')
ro[...,0:3] *= -P ro[...,0:3] *= -P
if normalize: ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1,keepdims=True) if normalize: ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1,keepdims=True)
if np.any(ro[...,3] < 0.0): if np.any(ro[...,3] < 0.0):
raise ValueError('Rodrigues vector rotation angle is negative.') raise ValueError('Rodrigues vector rotation angle is negative')
if not np.all(np.isclose(np.linalg.norm(ro[...,0:3],axis=-1), 1.0)): if not np.all(np.isclose(np.linalg.norm(ro[...,0:3],axis=-1), 1.0)):
raise ValueError('Rodrigues vector rotation axis is not of unit length.') raise ValueError('Rodrigues vector rotation axis is not of unit length')
return Rotation(Rotation._ro2qu(ro)) return Rotation(Rotation._ro2qu(ro))
@ -939,14 +939,14 @@ class Rotation:
""" """
ho = np.array(h,dtype=float) ho = np.array(h,dtype=float)
if ho.shape[:-2:-1] != (3,): if ho.shape[:-2:-1] != (3,):
raise ValueError('Invalid shape.') raise ValueError('invalid shape')
if abs(P) != 1: if abs(P) != 1:
raise ValueError('P ∉ {-1,1}') raise ValueError('P ∉ {-1,1}')
ho *= -P ho *= -P
if np.any(np.linalg.norm(ho,axis=-1) >_R1+1e-9): if np.any(np.linalg.norm(ho,axis=-1) >_R1+1e-9):
raise ValueError('Homochoric coordinate outside of the sphere.') raise ValueError('homochoric coordinate outside of the sphere')
return Rotation(Rotation._ho2qu(ho)) return Rotation(Rotation._ho2qu(ho))
@ -966,12 +966,12 @@ class Rotation:
""" """
cu = np.array(x,dtype=float) cu = np.array(x,dtype=float)
if cu.shape[:-2:-1] != (3,): if cu.shape[:-2:-1] != (3,):
raise ValueError('Invalid shape.') raise ValueError('invalid shape')
if abs(P) != 1: if abs(P) != 1:
raise ValueError('P ∉ {-1,1}') raise ValueError('P ∉ {-1,1}')
if np.abs(np.max(cu)) > np.pi**(2./3.) * 0.5+1e-9: if np.abs(np.max(cu)) > np.pi**(2./3.) * 0.5+1e-9:
raise ValueError('Cubochoric coordinate outside of the cube.') raise ValueError('cubochoric coordinate outside of the cube')
ho = -P * Rotation._cu2ho(cu) ho = -P * Rotation._cu2ho(cu)

4
python/damask/_table.py
View File

@ -532,7 +532,7 @@ class Table:
""" """
if self.shapes != other.shapes or not self.data.columns.equals(other.data.columns): if self.shapes != other.shapes or not self.data.columns.equals(other.data.columns):
raise KeyError('Labels or shapes or order do not match') raise KeyError('mismatch of shapes or labels or their order')
dup = self.copy() dup = self.copy()
dup.data = dup.data.append(other.data,ignore_index=True) dup.data = dup.data.append(other.data,ignore_index=True)
@ -558,7 +558,7 @@ class Table:
""" """
if set(self.shapes) & set(other.shapes) or self.data.shape[0] != other.data.shape[0]: if set(self.shapes) & set(other.shapes) or self.data.shape[0] != other.data.shape[0]:
raise KeyError('Duplicated keys or row count mismatch') raise KeyError('duplicated keys or row count mismatch')
dup = self.copy() dup = self.copy()
dup.data = dup.data.join(other.data) dup.data = dup.data.join(other.data)

3
python/damask/_vtk.py
View File

@ -421,8 +421,7 @@ class VTK:
data: np.ndarray, data: np.ndarray,
label: str): label: str):
N_data = data.shape[0] N_data = data.shape[0]
data_ = data.reshape(N_data,-1) \ data_ = data.reshape(N_data,-1) \
.astype(np.single if data.dtype in [np.double,np.longdouble] else data.dtype) .astype(np.single if data.dtype in [np.double,np.longdouble] else data.dtype)

12
python/damask/grid_filters.py
View File

@ -300,7 +300,7 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
origin[_np.where(cells==1)] = 0.0 origin[_np.where(cells==1)] = 0.0
if cells.prod() != len(coordinates0): if cells.prod() != len(coordinates0):
raise ValueError(f'Data count {len(coordinates0)} does not match cells {cells}.') raise ValueError(f'data count {len(coordinates0)} does not match cells {cells}')
start = origin + delta*.5 start = origin + delta*.5
end = origin - delta*.5 + size end = origin - delta*.5 + size
@ -309,11 +309,11 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
if not (_np.allclose(coords[0],_np.linspace(start[0],end[0],cells[0]),atol=atol) and \ if not (_np.allclose(coords[0],_np.linspace(start[0],end[0],cells[0]),atol=atol) and \
_np.allclose(coords[1],_np.linspace(start[1],end[1],cells[1]),atol=atol) and \ _np.allclose(coords[1],_np.linspace(start[1],end[1],cells[1]),atol=atol) and \
_np.allclose(coords[2],_np.linspace(start[2],end[2],cells[2]),atol=atol)): _np.allclose(coords[2],_np.linspace(start[2],end[2],cells[2]),atol=atol)):
raise ValueError('Regular cell spacing violated.') raise ValueError('non-uniform cell spacing')
if ordered and not _np.allclose(coordinates0.reshape(tuple(cells)+(3,),order='F'), if ordered and not _np.allclose(coordinates0.reshape(tuple(cells)+(3,),order='F'),
coordinates0_point(list(cells),size,origin),atol=atol): coordinates0_point(list(cells),size,origin),atol=atol):
raise ValueError('Input data is not ordered (x fast, z slow).') raise ValueError('input data is not ordered (x fast, z slow)')
return (cells,size,origin) return (cells,size,origin)
@ -460,17 +460,17 @@ def cellsSizeOrigin_coordinates0_node(coordinates0: _np.ndarray,
origin = mincorner origin = mincorner
if (cells+1).prod() != len(coordinates0): if (cells+1).prod() != len(coordinates0):
raise ValueError(f'Data count {len(coordinates0)} does not match cells {cells}.') raise ValueError(f'data count {len(coordinates0)} does not match cells {cells}')
atol = _np.max(size)*5e-2 atol = _np.max(size)*5e-2
if not (_np.allclose(coords[0],_np.linspace(mincorner[0],maxcorner[0],cells[0]+1),atol=atol) and \ if not (_np.allclose(coords[0],_np.linspace(mincorner[0],maxcorner[0],cells[0]+1),atol=atol) and \
_np.allclose(coords[1],_np.linspace(mincorner[1],maxcorner[1],cells[1]+1),atol=atol) and \ _np.allclose(coords[1],_np.linspace(mincorner[1],maxcorner[1],cells[1]+1),atol=atol) and \
_np.allclose(coords[2],_np.linspace(mincorner[2],maxcorner[2],cells[2]+1),atol=atol)): _np.allclose(coords[2],_np.linspace(mincorner[2],maxcorner[2],cells[2]+1),atol=atol)):
raise ValueError('Regular cell spacing violated.') raise ValueError('non-uniform cell spacing')
if ordered and not _np.allclose(coordinates0.reshape(tuple(cells+1)+(3,),order='F'), if ordered and not _np.allclose(coordinates0.reshape(tuple(cells+1)+(3,),order='F'),
coordinates0_node(list(cells),size,origin),atol=atol): coordinates0_node(list(cells),size,origin),atol=atol):
raise ValueError('Input data is not ordered (x fast, z slow).') raise ValueError('input data is not ordered (x fast, z slow)')
return (cells,size,origin) return (cells,size,origin)

4
python/damask/mechanics.py
View File

@ -258,7 +258,7 @@ def _polar_decomposition(T: _np.ndarray,
Tensor of which the singular values are computed. Tensor of which the singular values are computed.
requested : sequence of {'R', 'U', 'V'} requested : sequence of {'R', 'U', 'V'}
Requested outputs: ‘R’ for the rotation tensor, Requested outputs: ‘R’ for the rotation tensor,
‘V’ for left stretch tensor and ‘U’ for right stretch tensor. ‘V’ for left stretch tensor, and ‘U’ for right stretch tensor.
""" """
u, _, vh = _np.linalg.svd(T) u, _, vh = _np.linalg.svd(T)
@ -273,7 +273,7 @@ def _polar_decomposition(T: _np.ndarray,
output+=[_np.einsum('...ji,...jk',R,T)] output+=[_np.einsum('...ji,...jk',R,T)]
if len(output) == 0: if len(output) == 0:
raise ValueError('output needs to be out of V, R, U') raise ValueError('output not in {V, R, U}')
return tuple(output) return tuple(output)

4
python/damask/seeds.py
View File

@ -99,8 +99,8 @@ def from_Poisson_disc(size: _FloatSequence,
s += 1 s += 1
progress.update(s) progress.update(s)
if i == 100: if i >= 100:
raise ValueError('Seeding not possible') raise ValueError('seeding not possible')
return coords return coords

12
python/damask/util.py
View File

@ -285,7 +285,7 @@ def scale_to_coprime(v: FloatSequence) -> np.ndarray:
with np.errstate(invalid='ignore'): with np.errstate(invalid='ignore'):
if not np.allclose(np.ma.masked_invalid(v_/m),v_[np.argmax(abs(v_))]/m[np.argmax(abs(v_))]): if not np.allclose(np.ma.masked_invalid(v_/m),v_[np.argmax(abs(v_))]/m[np.argmax(abs(v_))]):
raise ValueError(f'Invalid result {m} for input {v_}. Insufficient precision?') raise ValueError(f'invalid result "{m}" for input "{v_}"')
return m return m
@ -483,7 +483,7 @@ def shapeshifter(fro: Tuple[int, ...],
assert match assert match
grp = match.groups() grp = match.groups()
except AssertionError: except AssertionError:
raise ValueError(f'Shapes can not be shifted {fro} --> {to}') raise ValueError(f'shapes cannot be shifted {fro} --> {to}')
fill: Any = () fill: Any = ()
for g,d in zip(grp,fro+(None,)): for g,d in zip(grp,fro+(None,)):
fill += (1,)*g.count(',')+(d,) fill += (1,)*g.count(',')+(d,)
@ -576,7 +576,7 @@ def DREAM3D_base_group(fname: Union[str, Path]) -> str:
base_group = f.visit(lambda path: path.rsplit('/',2)[0] if '_SIMPL_GEOMETRY/SPACING' in path else None) base_group = f.visit(lambda path: path.rsplit('/',2)[0] if '_SIMPL_GEOMETRY/SPACING' in path else None)
if base_group is None: if base_group is None:
raise ValueError(f'Could not determine base group in file {fname}.') raise ValueError(f'could not determine base group in file "{fname}"')
return base_group return base_group
@ -607,7 +607,7 @@ def DREAM3D_cell_data_group(fname: Union[str, Path]) -> str:
else None) else None)
if cell_data_group is None: if cell_data_group is None:
raise ValueError(f'Could not determine cell data group in file {fname}/{base_group}.') raise ValueError(f'could not determine cell-data group in file "{fname}/{base_group}"')
return cell_data_group return cell_data_group
@ -630,7 +630,7 @@ def Bravais_to_Miller(*,
""" """
if (uvtw is not None) ^ (hkil is None): if (uvtw is not None) ^ (hkil is None):
raise KeyError('Specify either "uvtw" or "hkil"') raise KeyError('specify either "uvtw" or "hkil"')
axis,basis = (np.array(uvtw),np.array([[1,0,-1,0], axis,basis = (np.array(uvtw),np.array([[1,0,-1,0],
[0,1,-1,0], [0,1,-1,0],
[0,0, 0,1]])) \ [0,0, 0,1]])) \
@ -659,7 +659,7 @@ def Miller_to_Bravais(*,
""" """
if (uvw is not None) ^ (hkl is None): if (uvw is not None) ^ (hkl is None):
raise KeyError('Specify either "uvw" or "hkl"') raise KeyError('specify either "uvw" or "hkl"')
axis,basis = (np.array(uvw),np.array([[ 2,-1, 0], axis,basis = (np.array(uvw),np.array([[ 2,-1, 0],
[-1, 2, 0], [-1, 2, 0],
[-1,-1, 0], [-1,-1, 0],

43
src/homogenization.f90
View File

@ -6,9 +6,10 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module homogenization module homogenization
use prec use prec
use math
use constants
use IO use IO
use config use config
use math
use material use material
use phase use phase
use discretization use discretization
@ -32,7 +33,7 @@ module homogenization
HOMOGENIZATION_RGC_ID HOMOGENIZATION_RGC_ID
end enum end enum
type(tState), allocatable, dimension(:), public :: & type(tState), allocatable, dimension(:), public :: &
homogState, & homogState, &
damageState_h damageState_h
@ -66,15 +67,13 @@ module homogenization
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
interface interface
module subroutine mechanical_init(num_homog) module subroutine mechanical_init()
class(tNode), pointer, intent(in) :: &
num_homog !< pointer to mechanical homogenization numerics data
end subroutine mechanical_init end subroutine mechanical_init
module subroutine thermal_init module subroutine thermal_init()
end subroutine thermal_init end subroutine thermal_init
module subroutine damage_init module subroutine damage_init()
end subroutine damage_init end subroutine damage_init
module subroutine mechanical_partition(subF,ce) module subroutine mechanical_partition(subF,ce)
@ -204,15 +203,15 @@ subroutine homogenization_init()
allocate(homogState (size(material_name_homogenization))) allocate(homogState (size(material_name_homogenization)))
allocate(damageState_h (size(material_name_homogenization))) allocate(damageState_h (size(material_name_homogenization)))
call material_parseHomogenization() call parseHomogenization()
num_homog => config_numerics%get('homogenization',defaultVal=emptyDict) num_homog => config_numerics%get('homogenization',defaultVal=emptyDict)
num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict) num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict)
num%nMPstate = num_homogGeneric%get_asInt('nMPstate',defaultVal=10) num%nMPstate = num_homogGeneric%get_asInt('nMPstate',defaultVal=10)
if (num%nMPstate < 1) call IO_error(301,ext_msg='nMPstate') if (num%nMPstate < 1) call IO_error(301,ext_msg='nMPstate')
call mechanical_init(num_homog) call mechanical_init()
call thermal_init() call thermal_init()
call damage_init() call damage_init()
@ -323,13 +322,13 @@ subroutine homogenization_mechanical_response2(Delta_t,FEsolving_execIP,FEsolvin
elementLooping3: do el = FEsolving_execElem(1),FEsolving_execElem(2) elementLooping3: do el = FEsolving_execElem(1),FEsolving_execElem(2)
IpLooping3: do ip = FEsolving_execIP(1),FEsolving_execIP(2) IpLooping3: do ip = FEsolving_execIP(1),FEsolving_execIP(2)
ce = (el-1)*discretization_nIPs + ip ce = (el-1)*discretization_nIPs + ip
ho = material_homogenizationID(ce) ho = material_homogenizationID(ce)
do co = 1, homogenization_Nconstituents(ho) do co = 1, homogenization_Nconstituents(ho)
call crystallite_orientations(co,ip,el) call crystallite_orientations(co,ip,el)
enddo end do
call mechanical_homogenize(Delta_t,ce) call mechanical_homogenize(Delta_t,ce)
enddo IpLooping3 end do IpLooping3
enddo elementLooping3 end do elementLooping3
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
@ -447,7 +446,7 @@ end subroutine homogenization_restartRead
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief parses the homogenization part from the material configuration !> @brief parses the homogenization part from the material configuration
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine material_parseHomogenization subroutine parseHomogenization
class(tNode), pointer :: & class(tNode), pointer :: &
material_homogenization, & material_homogenization, &
@ -459,8 +458,8 @@ subroutine material_parseHomogenization
material_homogenization => config_material%get('homogenization') material_homogenization => config_material%get('homogenization')
allocate(thermal_type(size(material_name_homogenization)), source=THERMAL_isothermal_ID) allocate(thermal_type(size(material_name_homogenization)),source=THERMAL_isothermal_ID)
allocate(damage_type (size(material_name_homogenization)), source=DAMAGE_none_ID) allocate(damage_type (size(material_name_homogenization)),source=DAMAGE_none_ID)
do h=1, size(material_name_homogenization) do h=1, size(material_name_homogenization)
homog => material_homogenization%get(h) homog => material_homogenization%get(h)
@ -468,7 +467,7 @@ subroutine material_parseHomogenization
if (homog%contains('thermal')) then if (homog%contains('thermal')) then
homogThermal => homog%get('thermal') homogThermal => homog%get('thermal')
select case (homogThermal%get_asString('type')) select case (homogThermal%get_asString('type'))
case('pass') case('pass','isotemperature')
thermal_type(h) = THERMAL_conduction_ID thermal_type(h) = THERMAL_conduction_ID
case default case default
call IO_error(500,ext_msg=homogThermal%get_asString('type')) call IO_error(500,ext_msg=homogThermal%get_asString('type'))
@ -486,7 +485,7 @@ subroutine material_parseHomogenization
endif endif
enddo enddo
end subroutine material_parseHomogenization end subroutine parseHomogenization
end module homogenization end module homogenization

89
src/homogenization_mechanical.f90
View File

@ -7,15 +7,13 @@ submodule(homogenization) mechanical
interface interface
module subroutine pass_init module subroutine pass_init()
end subroutine pass_init end subroutine pass_init
module subroutine isostrain_init module subroutine isostrain_init()
end subroutine isostrain_init end subroutine isostrain_init
module subroutine RGC_init(num_homogMech) module subroutine RGC_init()
class(tNode), pointer, intent(in) :: &
num_homogMech !< pointer to mechanical homogenization numerics data
end subroutine RGC_init end subroutine RGC_init
@ -52,6 +50,12 @@ submodule(homogenization) mechanical
end interface end interface
type :: tOutput !< requested output (per phase)
character(len=pStringLen), allocatable, dimension(:) :: &
label
end type tOutput
type(tOutput), allocatable, dimension(:) :: output_mechanical
integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:), allocatable :: & integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:), allocatable :: &
homogenization_type !< type of each homogenization homogenization_type !< type of each homogenization
@ -60,27 +64,20 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Allocate variables and set parameters. !> @brief Allocate variables and set parameters.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine mechanical_init(num_homog) module subroutine mechanical_init()
class(tNode), pointer, intent(in) :: &
num_homog
class(tNode), pointer :: &
num_homogMech
print'(/,1x,a)', '<<<+- homogenization:mechanical init -+>>>' print'(/,1x,a)', '<<<+- homogenization:mechanical init -+>>>'
call material_parseHomogenization2() call parseMechanical()
allocate(homogenization_dPdF(3,3,3,3,discretization_nIPs*discretization_Nelems), source=0.0_pReal) allocate(homogenization_dPdF(3,3,3,3,discretization_Ncells), source=0.0_pReal)
homogenization_F0 = spread(math_I3,3,discretization_nIPs*discretization_Nelems) ! initialize to identity homogenization_F0 = spread(math_I3,3,discretization_Ncells)
homogenization_F = homogenization_F0 ! initialize to identity homogenization_F = homogenization_F0
allocate(homogenization_P(3,3,discretization_nIPs*discretization_Nelems), source=0.0_pReal) allocate(homogenization_P(3,3,discretization_Ncells),source=0.0_pReal)
num_homogMech => num_homog%get('mech',defaultVal=emptyDict) if (any(homogenization_type == HOMOGENIZATION_NONE_ID)) call pass_init()
if (any(homogenization_type == HOMOGENIZATION_NONE_ID)) call pass_init if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call isostrain_init()
if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call isostrain_init if (any(homogenization_type == HOMOGENIZATION_RGC_ID)) call RGC_init()
if (any(homogenization_type == HOMOGENIZATION_RGC_ID)) call RGC_init(num_homogMech)
end subroutine mechanical_init end subroutine mechanical_init
@ -185,8 +182,10 @@ module subroutine mechanical_results(group_base,ho)
character(len=*), intent(in) :: group_base character(len=*), intent(in) :: group_base
integer, intent(in) :: ho integer, intent(in) :: ho
integer :: ou
character(len=:), allocatable :: group character(len=:), allocatable :: group
group = trim(group_base)//'/mechanical' group = trim(group_base)//'/mechanical'
call results_closeGroup(results_addGroup(group)) call results_closeGroup(results_addGroup(group))
@ -197,12 +196,17 @@ module subroutine mechanical_results(group_base,ho)
end select end select
!temp = reshape(homogenization_F,[3,3,discretization_nIPs*discretization_Nelems]) do ou = 1, size(output_mechanical(1)%label)
!call results_writeDataset(group,temp,'F',&
! 'deformation gradient','1') select case (output_mechanical(ho)%label(ou))
!temp = reshape(homogenization_P,[3,3,discretization_nIPs*discretization_Nelems]) case('F')
!call results_writeDataset(group,temp,'P',& call results_writeDataset(reshape(homogenization_F,[3,3,discretization_nCells]),group,'F', &
! '1st Piola-Kirchhoff stress','Pa') 'deformation gradient','1')
case('P')
call results_writeDataset(reshape(homogenization_P,[3,3,discretization_nCells]),group,'P', &
'deformation gradient','1')
end select
end do
end subroutine mechanical_results end subroutine mechanical_results
@ -210,35 +214,42 @@ end subroutine mechanical_results
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief parses the homogenization part from the material configuration !> @brief parses the homogenization part from the material configuration
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine material_parseHomogenization2() subroutine parseMechanical()
class(tNode), pointer :: & class(tNode), pointer :: &
material_homogenization, & material_homogenization, &
homog, & homog, &
homogMech mechanical
integer :: ho
integer :: h
material_homogenization => config_material%get('homogenization') material_homogenization => config_material%get('homogenization')
allocate(homogenization_type(size(material_name_homogenization)), source=HOMOGENIZATION_undefined_ID) allocate(homogenization_type(size(material_name_homogenization)), source=HOMOGENIZATION_undefined_ID)
allocate(output_mechanical(size(material_name_homogenization)))
do h=1, size(material_name_homogenization) do ho=1, size(material_name_homogenization)
homog => material_homogenization%get(h) homog => material_homogenization%get(ho)
homogMech => homog%get('mechanical') mechanical => homog%get('mechanical')
select case (homogMech%get_asString('type')) #if defined(__GFORTRAN__)
output_mechanical(ho)%label = output_as1dString(mechanical)
#else
output_mechanical(ho)%label = mechanical%get_as1dString('output',defaultVal=emptyStringArray)
#endif
select case (mechanical%get_asString('type'))
case('pass') case('pass')
homogenization_type(h) = HOMOGENIZATION_NONE_ID homogenization_type(ho) = HOMOGENIZATION_NONE_ID
case('isostrain') case('isostrain')
homogenization_type(h) = HOMOGENIZATION_ISOSTRAIN_ID homogenization_type(ho) = HOMOGENIZATION_ISOSTRAIN_ID
case('RGC') case('RGC')
homogenization_type(h) = HOMOGENIZATION_RGC_ID homogenization_type(ho) = HOMOGENIZATION_RGC_ID
case default case default
call IO_error(500,ext_msg=homogMech%get_asString('type')) call IO_error(500,ext_msg=mechanical%get_asString('type'))
end select end select
end do end do
end subroutine material_parseHomogenization2 end subroutine parseMechanical
end submodule mechanical end submodule mechanical

15
src/homogenization_mechanical_RGC.f90
View File

@ -71,10 +71,7 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields, reads information from material configuration file !> @brief allocates all necessary fields, reads information from material configuration file
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine RGC_init(num_homogMech) module subroutine RGC_init()
class(tNode), pointer, intent(in) :: &
num_homogMech !< pointer to mechanical homogenization numerics data
integer :: & integer :: &
ho, & ho, &
@ -82,6 +79,8 @@ module subroutine RGC_init(num_homogMech)
sizeState, nIntFaceTot sizeState, nIntFaceTot
class (tNode), pointer :: & class (tNode), pointer :: &
num_homogenization, &
num_mechanical, &
num_RGC, & ! pointer to RGC numerics data num_RGC, & ! pointer to RGC numerics data
material_homogenization, & material_homogenization, &
homog, & homog, &
@ -105,7 +104,9 @@ module subroutine RGC_init(num_homogMech)
allocate(state0(material_homogenization%length)) allocate(state0(material_homogenization%length))
allocate(dependentState(material_homogenization%length)) allocate(dependentState(material_homogenization%length))
num_RGC => num_homogMech%get('RGC',defaultVal=emptyDict) num_homogenization => config_numerics%get('homogenization',defaultVal=emptyDict)
num_mechanical => num_homogenization%get('mechanical',defaultVal=emptyDict)
num_RGC => num_mechanical%get('RGC',defaultVal=emptyDict)
num%atol = num_RGC%get_asFloat('atol', defaultVal=1.0e+4_pReal) num%atol = num_RGC%get_asFloat('atol', defaultVal=1.0e+4_pReal)
num%rtol = num_RGC%get_asFloat('rtol', defaultVal=1.0e-3_pReal) num%rtol = num_RGC%get_asFloat('rtol', defaultVal=1.0e-3_pReal)
@ -171,8 +172,8 @@ module subroutine RGC_init(num_homogMech)
allocate(homogState(ho)%state0 (sizeState,Nmembers), source=0.0_pReal) allocate(homogState(ho)%state0 (sizeState,Nmembers), source=0.0_pReal)
allocate(homogState(ho)%state (sizeState,Nmembers), source=0.0_pReal) allocate(homogState(ho)%state (sizeState,Nmembers), source=0.0_pReal)
stt%relaxationVector => homogState(ho)%state(1:nIntFaceTot,:) stt%relaxationVector => homogState(ho)%state(1:nIntFaceTot,:)
st0%relaxationVector => homogState(ho)%state0(1:nIntFaceTot,:) st0%relaxationVector => homogState(ho)%state0(1:nIntFaceTot,:)
allocate(dst%volumeDiscrepancy( Nmembers), source=0.0_pReal) allocate(dst%volumeDiscrepancy( Nmembers), source=0.0_pReal)
allocate(dst%relaxationRate_avg( Nmembers), source=0.0_pReal) allocate(dst%relaxationRate_avg( Nmembers), source=0.0_pReal)

14
src/homogenization_thermal.f90
View File

@ -52,10 +52,11 @@ module subroutine thermal_init()
allocate(current(configHomogenizations%length)) allocate(current(configHomogenizations%length))
do ho = 1, configHomogenizations%length do ho = 1, configHomogenizations%length
allocate(current(ho)%T(count(material_homogenizationID==ho)), source=300.0_pReal) allocate(current(ho)%T(count(material_homogenizationID==ho)), source=T_ROOM)
allocate(current(ho)%dot_T(count(material_homogenizationID==ho)), source=0.0_pReal) allocate(current(ho)%dot_T(count(material_homogenizationID==ho)), source=0.0_pReal)
configHomogenization => configHomogenizations%get(ho) configHomogenization => configHomogenizations%get(ho)
associate(prm => param(ho)) associate(prm => param(ho))
if (configHomogenization%contains('thermal')) then if (configHomogenization%contains('thermal')) then
configHomogenizationThermal => configHomogenization%get('thermal') configHomogenizationThermal => configHomogenization%get('thermal')
#if defined (__GFORTRAN__) #if defined (__GFORTRAN__)
@ -63,13 +64,22 @@ module subroutine thermal_init()
#else #else
prm%output = configHomogenizationThermal%get_as1dString('output',defaultVal=emptyStringArray) prm%output = configHomogenizationThermal%get_as1dString('output',defaultVal=emptyStringArray)
#endif #endif
select case (configHomogenizationThermal%get_asString('type'))
case ('pass')
call pass_init()
case ('isothermal')
call isotemperature_init()
end select
else else
prm%output = emptyStringArray prm%output = emptyStringArray
end if end if
end associate end associate
end do end do
call pass_init()
end subroutine thermal_init end subroutine thermal_init

5
src/homogenization_thermal_isotemperature.f90
View File

@ -1,13 +1,14 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, KU Leuven !> @author Martin Diehl, KU Leuven
!> @brief Dummy homogenization scheme for 1 constituent per material point !> @brief Isotemperature homogenization
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
submodule(homogenization:thermal) isotemperature submodule(homogenization:thermal) isotemperature
contains contains
module subroutine isotemperature_init module subroutine isotemperature_init()
print'(/,1x,a)', '<<<+- homogenization:thermal:isotemperature init -+>>>'
end subroutine isotemperature_init end subroutine isotemperature_init

5
src/homogenization_thermal_pass.f90
View File

@ -7,9 +7,12 @@ submodule(homogenization:thermal) thermal_pass
contains contains
module subroutine pass_init() module subroutine pass_init()
print'(/,1x,a)', '<<<+- homogenization:thermal:pass init -+>>>' print'(/,1x,a)', '<<<+- homogenization:thermal:pass init -+>>>'
if (homogenization_Nconstituents(1) /= 1) &
call IO_error(211,ext_msg='N_constituents (pass)')
end subroutine pass_init end subroutine pass_init
end submodule thermal_pass end submodule thermal_pass

466
src/lattice.f90
View File

@ -17,27 +17,28 @@ module lattice
private private
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! face centered cubic (cF) ! cF: face centered cubic (fcc)
integer, dimension(*), parameter :: &
FCC_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for fcc
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
FCC_NTWINSYSTEM = [12] !< # of twin systems per family for fcc CF_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for cF
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
FCC_NTRANSSYSTEM = [12] !< # of transformation systems per family for fcc CF_NTWINSYSTEM = [12] !< # of twin systems per family for cF
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
FCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for fcc CF_NTRANSSYSTEM = [12] !< # of transformation systems per family for cF
integer, dimension(*), parameter :: &
CF_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for cF
integer, parameter :: & integer, parameter :: &
FCC_NSLIP = sum(FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc CF_NSLIP = sum(CF_NSLIPSYSTEM), & !< total # of slip systems for cF
FCC_NTWIN = sum(FCC_NTWINSYSTEM), & !< total # of twin systems for fcc CF_NTWIN = sum(CF_NTWINSYSTEM), & !< total # of twin systems for cF
FCC_NTRANS = sum(FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc CF_NTRANS = sum(CF_NTRANSSYSTEM), & !< total # of transformation systems for cF
FCC_NCLEAVAGE = sum(FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc CF_NCLEAVAGE = sum(CF_NCLEAVAGESYSTEM) !< total # of cleavage systems for cF
real(pReal), dimension(3+3,FCC_NSLIP), parameter :: & real(pReal), dimension(3+3,CF_NSLIP), parameter :: &
FCC_SYSTEMSLIP = reshape(real([& CF_SYSTEMSLIP = reshape(real([&
! <110>{111} systems ! <110>{111} systems
0, 1,-1, 1, 1, 1, & ! B2 0, 1,-1, 1, 1, 1, & ! B2
-1, 0, 1, 1, 1, 1, & ! B4 -1, 0, 1, 1, 1, 1, & ! B4
@ -58,10 +59,10 @@ module lattice
1, 0,-1, 1, 0, 1, & 1, 0,-1, 1, 0, 1, &
0, 1, 1, 0, 1,-1, & 0, 1, 1, 0, 1,-1, &
0, 1,-1, 0, 1, 1 & 0, 1,-1, 0, 1, 1 &
],pReal),shape(FCC_SYSTEMSLIP)) !< fcc slip systems ],pReal),shape(CF_SYSTEMSLIP)) !< cF slip systems
real(pReal), dimension(3+3,FCC_NTWIN), parameter :: & real(pReal), dimension(3+3,CF_NTWIN), parameter :: &
FCC_SYSTEMTWIN = reshape(real( [& CF_SYSTEMTWIN = reshape(real( [&
! <112>{111} systems ! <112>{111} systems
-2, 1, 1, 1, 1, 1, & -2, 1, 1, 1, 1, 1, &
1,-2, 1, 1, 1, 1, & 1,-2, 1, 1, 1, 1, &
@ -75,10 +76,10 @@ module lattice
2, 1,-1, -1, 1,-1, & 2, 1,-1, -1, 1,-1, &
-1,-2,-1, -1, 1,-1, & -1,-2,-1, -1, 1,-1, &
-1, 1, 2, -1, 1,-1 & -1, 1, 2, -1, 1,-1 &
],pReal),shape(FCC_SYSTEMTWIN)) !< fcc twin systems ],pReal),shape(CF_SYSTEMTWIN)) !< cF twin systems
integer, dimension(2,FCC_NTWIN), parameter, public :: & integer, dimension(2,CF_NTWIN), parameter, public :: &
lattice_FCC_TWINNUCLEATIONSLIPPAIR = reshape( [& lattice_CF_TWINNUCLEATIONSLIPPAIR = reshape( [&
2,3, & 2,3, &
1,3, & 1,3, &
1,2, & 1,2, &
@ -91,34 +92,35 @@ module lattice
11,12, & 11,12, &
10,12, & 10,12, &
10,11 & 10,11 &
],shape(lattice_FCC_TWINNUCLEATIONSLIPPAIR)) ],shape(lattice_CF_TWINNUCLEATIONSLIPPAIR))
real(pReal), dimension(3+3,FCC_NCLEAVAGE), parameter :: & real(pReal), dimension(3+3,CF_NCLEAVAGE), parameter :: &
FCC_SYSTEMCLEAVAGE = reshape(real([& CF_SYSTEMCLEAVAGE = reshape(real([&
! <001>{001} systems ! <001>{001} systems
0, 1, 0, 1, 0, 0, & 0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, & 0, 0, 1, 0, 1, 0, &
1, 0, 0, 0, 0, 1 & 1, 0, 0, 0, 0, 1 &
],pReal),shape(FCC_SYSTEMCLEAVAGE)) !< fcc cleavage systems ],pReal),shape(CF_SYSTEMCLEAVAGE)) !< cF cleavage systems
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! body centered cubic (cI) ! cI: body centered cubic (bcc)
integer, dimension(*), parameter :: &
BCC_NSLIPSYSTEM = [12, 12, 24] !< # of slip systems per family for bcc
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
BCC_NTWINSYSTEM = [12] !< # of twin systems per family for bcc CI_NSLIPSYSTEM = [12, 12, 24] !< # of slip systems per family for cI
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
BCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for bcc CI_NTWINSYSTEM = [12] !< # of twin systems per family for cI
integer, dimension(*), parameter :: &
CI_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for cI
integer, parameter :: & integer, parameter :: &
BCC_NSLIP = sum(BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc CI_NSLIP = sum(CI_NSLIPSYSTEM), & !< total # of slip systems for cI
BCC_NTWIN = sum(BCC_NTWINSYSTEM), & !< total # of twin systems for bcc CI_NTWIN = sum(CI_NTWINSYSTEM), & !< total # of twin systems for cI
BCC_NCLEAVAGE = sum(BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc CI_NCLEAVAGE = sum(CI_NCLEAVAGESYSTEM) !< total # of cleavage systems for cI
real(pReal), dimension(3+3,BCC_NSLIP), parameter :: & real(pReal), dimension(3+3,CI_NSLIP), parameter :: &
BCC_SYSTEMSLIP = reshape(real([& CI_SYSTEMSLIP = reshape(real([&
! <111>{110} systems ! <111>{110} systems
1,-1, 1, 0, 1, 1, & ! D1 1,-1, 1, 0, 1, 1, & ! D1
-1,-1, 1, 0, 1, 1, & ! C1 -1,-1, 1, 0, 1, 1, & ! C1
@ -170,10 +172,10 @@ module lattice
1, 1, 1, -3, 2, 1, & 1, 1, 1, -3, 2, 1, &
1, 1,-1, 3,-2, 1, & 1, 1,-1, 3,-2, 1, &
1,-1, 1, 3, 2,-1 & 1,-1, 1, 3, 2,-1 &
],pReal),shape(BCC_SYSTEMSLIP)) !< bcc slip systems ],pReal),shape(CI_SYSTEMSLIP)) !< cI slip systems
real(pReal), dimension(3+3,BCC_NTWIN), parameter :: & real(pReal), dimension(3+3,CI_NTWIN), parameter :: &
BCC_SYSTEMTWIN = reshape(real([& CI_SYSTEMTWIN = reshape(real([&
! <111>{112} systems ! <111>{112} systems
-1, 1, 1, 2, 1, 1, & -1, 1, 1, 2, 1, 1, &
1, 1, 1, -2, 1, 1, & 1, 1, 1, -2, 1, 1, &
@ -187,30 +189,31 @@ module lattice
1,-1, 1, -1, 1, 2, & 1,-1, 1, -1, 1, 2, &
-1, 1, 1, 1,-1, 2, & -1, 1, 1, 1,-1, 2, &
1, 1, 1, 1, 1,-2 & 1, 1, 1, 1, 1,-2 &
],pReal),shape(BCC_SYSTEMTWIN)) !< bcc twin systems ],pReal),shape(CI_SYSTEMTWIN)) !< cI twin systems
real(pReal), dimension(3+3,BCC_NCLEAVAGE), parameter :: & real(pReal), dimension(3+3,CI_NCLEAVAGE), parameter :: &
BCC_SYSTEMCLEAVAGE = reshape(real([& CI_SYSTEMCLEAVAGE = reshape(real([&
! <001>{001} systems ! <001>{001} systems
0, 1, 0, 1, 0, 0, & 0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, & 0, 0, 1, 0, 1, 0, &
1, 0, 0, 0, 0, 1 & 1, 0, 0, 0, 0, 1 &
],pReal),shape(BCC_SYSTEMCLEAVAGE)) !< bcc cleavage systems ],pReal),shape(CI_SYSTEMCLEAVAGE)) !< cI cleavage systems
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! hexagonal (hP) ! hP: hexagonal [close packed] (hex, hcp)
integer, dimension(*), parameter :: &
HEX_NSLIPSYSTEM = [3, 3, 6, 12, 6] !< # of slip systems per family for hex
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
HEX_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hex HP_NSLIPSYSTEM = [3, 3, 6, 12, 6] !< # of slip systems per family for hP
integer, dimension(*), parameter :: &
HP_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hP
integer, parameter :: & integer, parameter :: &
HEX_NSLIP = sum(HEX_NSLIPSYSTEM), & !< total # of slip systems for hex HP_NSLIP = sum(HP_NSLIPSYSTEM), & !< total # of slip systems for hP
HEX_NTWIN = sum(HEX_NTWINSYSTEM) !< total # of twin systems for hex HP_NTWIN = sum(HP_NTWINSYSTEM) !< total # of twin systems for hP
real(pReal), dimension(4+4,HEX_NSLIP), parameter :: & real(pReal), dimension(4+4,HP_NSLIP), parameter :: &
HEX_SYSTEMSLIP = reshape(real([& HP_SYSTEMSLIP = reshape(real([&
! <-1-1.0>{00.1}/basal systems (independent of c/a-ratio) ! <-1-1.0>{00.1}/basal systems (independent of c/a-ratio)
2, -1, -1, 0, 0, 0, 0, 1, & 2, -1, -1, 0, 0, 0, 0, 1, &
-1, 2, -1, 0, 0, 0, 0, 1, & -1, 2, -1, 0, 0, 0, 0, 1, &
@ -246,10 +249,10 @@ module lattice
1, 1, -2, 3, -1, -1, 2, 2, & 1, 1, -2, 3, -1, -1, 2, 2, &
-1, 2, -1, 3, 1, -2, 1, 2, & -1, 2, -1, 3, 1, -2, 1, 2, &
-2, 1, 1, 3, 2, -1, -1, 2 & -2, 1, 1, 3, 2, -1, -1, 2 &
],pReal),shape(HEX_SYSTEMSLIP)) !< hex slip systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis ],pReal),shape(HP_SYSTEMSLIP)) !< hP slip systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
real(pReal), dimension(4+4,HEX_NTWIN), parameter :: & real(pReal), dimension(4+4,HP_NTWIN), parameter :: &
HEX_SYSTEMTWIN = reshape(real([& HP_SYSTEMTWIN = reshape(real([&
! <-10.1>{10.2} systems, shear = (3-(c/a)^2)/(sqrt(3) c/a) ! <-10.1>{10.2} systems, shear = (3-(c/a)^2)/(sqrt(3) c/a)
! tension in Co, Mg, Zr, Ti, and Be; compression in Cd and Zn ! tension in Co, Mg, Zr, Ti, and Be; compression in Cd and Zn
-1, 0, 1, 1, 1, 0, -1, 2, & ! -1, 0, 1, 1, 1, 0, -1, 2, & !
@ -282,18 +285,19 @@ module lattice
-1, -1, 2, -3, -1, -1, 2, 2, & -1, -1, 2, -3, -1, -1, 2, 2, &
1, -2, 1, -3, 1, -2, 1, 2, & 1, -2, 1, -3, 1, -2, 1, 2, &
2, -1, -1, -3, 2, -1, -1, 2 & 2, -1, -1, -3, 2, -1, -1, 2 &
],pReal),shape(HEX_SYSTEMTWIN)) !< hex twin systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis ],pReal),shape(HP_SYSTEMTWIN)) !< hP twin systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! body centered tetragonal (tI) ! tI: body centered tetragonal (bct)
integer, dimension(*), parameter :: & integer, dimension(*), parameter :: &
BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct TI_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for tI
integer, parameter :: & integer, parameter :: &
BCT_NSLIP = sum(BCT_NSLIPSYSTEM) !< total # of slip systems for bct TI_NSLIP = sum(TI_NSLIPSYSTEM) !< total # of slip systems for tI
real(pReal), dimension(3+3,BCT_NSLIP), parameter :: & real(pReal), dimension(3+3,TI_NSLIP), parameter :: &
BCT_SYSTEMSLIP = reshape(real([& TI_SYSTEMSLIP = reshape(real([&
! {100)<001] systems ! {100)<001] systems
0, 0, 1, 1, 0, 0, & 0, 0, 1, 1, 0, 0, &
0, 0, 1, 0, 1, 0, & 0, 0, 1, 0, 1, 0, &
@ -359,7 +363,7 @@ module lattice
1,-1, 1, -2,-1, 1, & 1,-1, 1, -2,-1, 1, &
-1, 1, 1, -1,-2, 1, & -1, 1, 1, -1,-2, 1, &
1, 1, 1, 1,-2, 1 & 1, 1, 1, 1,-2, 1 &
],pReal),shape(BCT_SYSTEMSLIP)) !< bct slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x) ],pReal),shape(TI_SYSTEMSLIP)) !< tI slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
interface lattice_forestProjection_edge interface lattice_forestProjection_edge
@ -428,8 +432,8 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
f, & !< index of my family f, & !< index of my family
s !< index of my system in current family s !< index of my system in current family
integer, dimension(HEX_NTWIN), parameter :: & integer, dimension(HP_NTWIN), parameter :: &
HEX_SHEARTWIN = reshape( [& HP_SHEARTWIN = reshape( [&
1, & ! <-10.1>{10.2} 1, & ! <-10.1>{10.2}
1, & 1, &
1, & 1, &
@ -454,7 +458,7 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
4, & 4, &
4, & 4, &
4 & 4 &
],[HEX_NTWIN]) ! indicator to formulas below ],[HP_NTWIN]) !< indicator to formulas below
a = 0 a = 0
myFamilies: do f = 1,size(Ntwin,1) myFamilies: do f = 1,size(Ntwin,1)
@ -466,8 +470,8 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
case('hP') case('hP')
if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) & if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
call IO_error(131,ext_msg='lattice_characteristicShear_Twin') call IO_error(131,ext_msg='lattice_characteristicShear_Twin')
p = sum(HEX_NTWINSYSTEM(1:f-1))+s p = sum(HP_NTWINSYSTEM(1:f-1))+s
select case(HEX_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29 select case(HP_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
case (1) ! <-10.1>{10.2} case (1) ! <-10.1>{10.2}
characteristicShear(a) = (3.0_pReal-cOverA**2)/sqrt(3.0_pReal)/CoverA characteristicShear(a) = (3.0_pReal-cOverA**2)/sqrt(3.0_pReal)/CoverA
case (2) ! <11.6>{-1-1.1} case (2) ! <11.6>{-1-1.1}
@ -504,13 +508,13 @@ function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
select case(lattice) select case(lattice)
case('cF') case('cF')
coordinateSystem = buildCoordinateSystem(Ntwin,FCC_NSLIPSYSTEM,FCC_SYSTEMTWIN,& coordinateSystem = buildCoordinateSystem(Ntwin,CF_NSLIPSYSTEM,CF_SYSTEMTWIN,&
lattice,0.0_pReal) lattice,0.0_pReal)
case('cI') case('cI')
coordinateSystem = buildCoordinateSystem(Ntwin,BCC_NSLIPSYSTEM,BCC_SYSTEMTWIN,& coordinateSystem = buildCoordinateSystem(Ntwin,CI_NSLIPSYSTEM,CI_SYSTEMTWIN,&
lattice,0.0_pReal) lattice,0.0_pReal)
case('hP') case('hP')
coordinateSystem = buildCoordinateSystem(Ntwin,HEX_NSLIPSYSTEM,HEX_SYSTEMTWIN,& coordinateSystem = buildCoordinateSystem(Ntwin,HP_NSLIPSYSTEM,HP_SYSTEMTWIN,&
lattice,cOverA) lattice,cOverA)
case default case default
call IO_error(137,ext_msg='lattice_C66_twin: '//trim(lattice)) call IO_error(137,ext_msg='lattice_C66_twin: '//trim(lattice))
@ -528,12 +532,12 @@ end function lattice_C66_twin
!> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation !> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_C66_trans(Ntrans,C_parent66,lattice_target, & function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
cOverA_trans,a_fcc,a_bcc) cOverA_trans,a_cF,a_cI)
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol) character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
real(pReal), dimension(6,6), intent(in) :: C_parent66 real(pReal), dimension(6,6), intent(in) :: C_parent66
real(pReal), optional, intent(in) :: cOverA_trans, a_fcc, a_bcc real(pReal), optional, intent(in) :: cOverA_trans, a_cF, a_cI
real(pReal), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans real(pReal), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans
real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66 real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66
@ -562,8 +566,8 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
C_target_unrotated66(3,3) = C_bar66(3,3) C_target_unrotated66(3,3) = C_bar66(3,3)
C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2))) C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2)))
C_target_unrotated66 = lattice_symmetrize_C66(C_target_unrotated66,'hP') C_target_unrotated66 = lattice_symmetrize_C66(C_target_unrotated66,'hP')
elseif (lattice_target == 'cI' .and. present(a_fcc) .and. present(a_bcc)) then elseif (lattice_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) & if (a_cI <= 0.0_pReal .or. a_cF <= 0.0_pReal) &
call IO_error(134,ext_msg='lattice_C66_trans: '//trim(lattice_target)) call IO_error(134,ext_msg='lattice_C66_trans: '//trim(lattice_target))
C_target_unrotated66 = C_parent66 C_target_unrotated66 = C_parent66
else else
@ -575,7 +579,7 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
call IO_error(135,el=i,ext_msg='matrix diagonal "el"ement in transformation') call IO_error(135,el=i,ext_msg='matrix diagonal "el"ement in transformation')
enddo enddo
call buildTransformationSystem(Q,S,Ntrans,cOverA_trans,a_fcc,a_bcc) call buildTransformationSystem(Q,S,Ntrans,cOverA_trans,a_cF,a_cI)
do i = 1,sum(Ntrans) do i = 1,sum(Ntrans)
call R%fromMatrix(Q(1:3,1:3,i)) call R%fromMatrix(Q(1:3,1:3,i))
@ -586,7 +590,7 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Non-schmid projections for bcc with up to 6 coefficients !> @brief Non-schmid projections for cI with up to 6 coefficients
! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17) ! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17)
! https://doi.org/10.1016/j.actamat.2008.07.037, table 1 ! https://doi.org/10.1016/j.actamat.2008.07.037, table 1
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -605,7 +609,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix' if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,'cI',0.0_pReal) coordinateSystem = buildCoordinateSystem(Nslip,CI_NSLIPSYSTEM,CI_SYSTEMSLIP,'cI',0.0_pReal)
coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pReal) ! convert unidirectional coordinate system coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pReal) ! convert unidirectional coordinate system
nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pReal) ! Schmid contribution nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pReal) ! Schmid contribution
@ -636,8 +640,8 @@ end function lattice_nonSchmidMatrix
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Slip-slip interaction matrix !> @brief Slip-slip interaction matrix
!> @details only active slip systems are considered !> @details only active slip systems are considered
!> @details https://doi.org/10.1016/j.actamat.2016.12.040 (fcc: Tab S4-1, bcc: Tab S5-1) !> @details https://doi.org/10.1016/j.actamat.2016.12.040 (cF: Tab S4-1, cI: Tab S5-1)
!> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hex: Tab 3b) !> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hP: Tab 3b)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix) function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
@ -650,8 +654,8 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(:,:), allocatable :: interactionTypes
integer, dimension(FCC_NSLIP,FCC_NSLIP), parameter :: & integer, dimension(CF_NSLIP,CF_NSLIP), parameter :: &
FCC_INTERACTIONSLIPSLIP = reshape( [& CF_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 2, 4, 7, 5, 3, 5, 5, 4, 6, 7, 10,11,10,11,12,13, & ! -----> acting (forest) 1, 2, 2, 4, 7, 5, 3, 5, 5, 4, 6, 7, 10,11,10,11,12,13, & ! -----> acting (forest)
2, 1, 2, 7, 4, 5, 6, 4, 7, 5, 3, 5, 10,11,12,13,10,11, & ! | 2, 1, 2, 7, 4, 5, 6, 4, 7, 5, 3, 5, 10,11,12,13,10,11, & ! |
2, 2, 1, 5, 5, 3, 6, 7, 4, 7, 6, 4, 12,13,10,11,10,11, & ! | 2, 2, 1, 5, 5, 3, 6, 7, 4, 7, 6, 4, 12,13,10,11,10,11, & ! |
@ -671,7 +675,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
11,13,11,10,12,10,10,12,10,11,13,11, 9, 9, 8, 1, 9, 9, & 11,13,11,10,12,10,10,12,10,11,13,11, 9, 9, 8, 1, 9, 9, &
12,10,10,13,11,11,12,10,10,13,11,11, 9, 9, 9, 9, 1, 8, & 12,10,10,13,11,11,12,10,10,13,11,11, 9, 9, 9, 9, 1, 8, &
13,11,11,12,10,10,13,11,11,12,10,10, 9, 9, 9, 9, 8, 1 & 13,11,11,12,10,10,13,11,11,12,10,10, 9, 9, 9, 9, 8, 1 &
],shape(FCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for fcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040) ],shape(CF_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for cF / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
!< 1: self interaction --> alpha 0 !< 1: self interaction --> alpha 0
!< 2: coplanar interaction --> alpha copla !< 2: coplanar interaction --> alpha copla
!< 3: collinear interaction --> alpha coli !< 3: collinear interaction --> alpha coli
@ -686,8 +690,8 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
!<12: crossing btw one {110} and one {111} plane !<12: crossing btw one {110} and one {111} plane
!<13: collinear btw one {110} and one {111} plane !<13: collinear btw one {110} and one {111} plane
integer, dimension(BCC_NSLIP,BCC_NSLIP), parameter :: & integer, dimension(CI_NSLIP,CI_NSLIP), parameter :: &
BCC_INTERACTIONSLIPSLIP = reshape( [& CI_INTERACTIONSLIPSLIP = reshape( [&
1, 3, 6, 6, 7, 5, 4, 2, 4, 2, 7, 5, 18,18,11, 8, 9,13,17,14,13, 9,17,14, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, &! -----> acting (forest) 1, 3, 6, 6, 7, 5, 4, 2, 4, 2, 7, 5, 18,18,11, 8, 9,13,17,14,13, 9,17,14, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, &! -----> acting (forest)
3, 1, 6, 6, 4, 2, 7, 5, 7, 5, 4, 2, 18,18, 8,11,13, 9,14,17, 9,13,14,17, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, &! | 3, 1, 6, 6, 4, 2, 7, 5, 7, 5, 4, 2, 18,18, 8,11,13, 9,14,17, 9,13,14,17, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, &! |
6, 6, 1, 3, 5, 7, 2, 4, 5, 7, 2, 4, 11, 8,18,18,17,14, 9,13,17,14,13, 9, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, &! | 6, 6, 1, 3, 5, 7, 2, 4, 5, 7, 2, 4, 11, 8,18,18,17,14, 9,13,17,14,13, 9, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, &! |
@ -738,7 +742,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,27,28,28,28, 1,28,28, & 28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,27,28,28,28, 1,28,28, &
28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28, 1,28, & 28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28, 1,28, &
25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28, 1 & 25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28, 1 &
],shape(BCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for bcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040) ],shape(CI_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for cI / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
!< 1: self interaction --> alpha 0 !< 1: self interaction --> alpha 0
!< 2: collinear interaction --> alpha 1 !< 2: collinear interaction --> alpha 1
!< 3: coplanar interaction --> alpha 2 !< 3: coplanar interaction --> alpha 2
@ -751,8 +755,8 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
!< 27: {123}-{123} collinear !< 27: {123}-{123} collinear
!< 28: other interaction !< 28: other interaction
integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: & integer, dimension(HP_NSLIP,HP_NSLIP), parameter :: &
HEX_INTERACTIONSLIPSLIP = reshape( [& HP_INTERACTIONSLIPSLIP = reshape( [&
! basal prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a> ! basal prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a>
1, 2, 2, 3, 4, 4, 9,10, 9, 9,10, 9, 20,21,22,22,21,20,20,21,22,22,21,20, 47,47,48,47,47,48, & ! -----> acting (forest) 1, 2, 2, 3, 4, 4, 9,10, 9, 9,10, 9, 20,21,22,22,21,20,20,21,22,22,21,20, 47,47,48,47,47,48, & ! -----> acting (forest)
2, 1, 2, 4, 3, 4, 10, 9, 9,10, 9, 9, 22,22,21,20,20,21,22,22,21,20,20,21, 47,48,47,47,48,47, & ! | basal 2, 1, 2, 4, 3, 4, 10, 9, 9,10, 9, 9, 22,22,21,20,20,21,22,22,21,20,20,21, 47,48,47,47,48,47, & ! | basal
@ -788,7 +792,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
68,68,69, 66,66,67, 64,64,65,64,64,65, 60,63,63,60,62,62,60,61,61,60,62,62, 59,58,58,57,58,58, & ! 2. pyr<c+a> 68,68,69, 66,66,67, 64,64,65,64,64,65, 60,63,63,60,62,62,60,61,61,60,62,62, 59,58,58,57,58,58, & ! 2. pyr<c+a>
68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,63,63,60,62,62,60,61,61,60, 58,59,58,58,57,58, & 68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,63,63,60,62,62,60,61,61,60, 58,59,58,58,57,58, &
69,68,68, 67,66,66, 64,65,64,64,65,64, 61,60,62,62,60,63,63,60,62,62,60,61, 58,58,59,58,58,57 & 69,68,68, 67,66,66, 64,65,64,64,65,64, 61,60,62,62,60,63,63,60,62,62,60,61, 58,58,59,58,58,57 &
],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hex (onion peel naming scheme) ],shape(HP_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hP (onion peel naming scheme)
!< 10.1016/j.ijplas.2014.06.010 table 3 !< 10.1016/j.ijplas.2014.06.010 table 3
!< 10.1080/14786435.2012.699689 table 2 and 3 !< 10.1080/14786435.2012.699689 table 2 and 3
!< index & label & description !< index & label & description
@ -862,8 +866,8 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
!< 68 & 12 & 2. order pyramidal <c+a>/basal non-collinear !< 68 & 12 & 2. order pyramidal <c+a>/basal non-collinear
!< 69 & 11 & 2. order pyramidal <c+a>/basal semi-collinear !< 69 & 11 & 2. order pyramidal <c+a>/basal semi-collinear
integer, dimension(BCT_NSLIP,BCT_NSLIP), parameter :: & integer, dimension(TI_NSLIP,TI_NSLIP), parameter :: &
BCT_INTERACTIONSLIPSLIP = reshape( [& TI_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! -----> acting 1, 2, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! -----> acting
2, 1, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! | 2, 1, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! |
! | ! |
@ -928,22 +932,22 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,169,170,170, & 182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,169,170,170, &
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,169,170, & 182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,169,170, &
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,170,169 & 182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,170,169 &
],shape(BCT_INTERACTIONSLIPSLIP)) ],shape(TI_INTERACTIONSLIPSLIP))
select case(lattice) select case(lattice)
case('cF') case('cF')
interactionTypes = FCC_INTERACTIONSLIPSLIP interactionTypes = CF_INTERACTIONSLIPSLIP
NslipMax = FCC_NSLIPSYSTEM NslipMax = CF_NSLIPSYSTEM
case('cI') case('cI')
interactionTypes = BCC_INTERACTIONSLIPSLIP interactionTypes = CI_INTERACTIONSLIPSLIP
NslipMax = BCC_NSLIPSYSTEM NslipMax = CI_NSLIPSYSTEM
case('hP') case('hP')
interactionTypes = HEX_INTERACTIONSLIPSLIP interactionTypes = HP_INTERACTIONSLIPSLIP
NslipMax = HEX_NSLIPSYSTEM NslipMax = HP_NSLIPSYSTEM
case('tI') case('tI')
interactionTypes = BCT_INTERACTIONSLIPSLIP interactionTypes = TI_INTERACTIONSLIPSLIP
NslipMax = BCT_NSLIPSYSTEM NslipMax = TI_NSLIPSYSTEM
case default case default
call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(lattice)) call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(lattice))
end select end select
@ -967,8 +971,8 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
integer, dimension(:), allocatable :: NtwinMax integer, dimension(:), allocatable :: NtwinMax
integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(:,:), allocatable :: interactionTypes
integer, dimension(FCC_NTWIN,FCC_NTWIN), parameter :: & integer, dimension(CF_NTWIN,CF_NTWIN), parameter :: &
FCC_INTERACTIONTWINTWIN = reshape( [& CF_INTERACTIONTWINTWIN = reshape( [&
1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting 1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting
1,1,1,2,2,2,2,2,2,2,2,2, & ! | 1,1,1,2,2,2,2,2,2,2,2,2, & ! |
1,1,1,2,2,2,2,2,2,2,2,2, & ! | 1,1,1,2,2,2,2,2,2,2,2,2, & ! |
@ -981,10 +985,10 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
2,2,2,2,2,2,2,2,2,1,1,1, & 2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1, & 2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1 & 2,2,2,2,2,2,2,2,2,1,1,1 &
],shape(FCC_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for fcc ],shape(CF_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for cF
integer, dimension(BCC_NTWIN,BCC_NTWIN), parameter :: & integer, dimension(CI_NTWIN,CI_NTWIN), parameter :: &
BCC_INTERACTIONTWINTWIN = reshape( [& CI_INTERACTIONTWINTWIN = reshape( [&
1,3,3,3,3,3,3,2,3,3,2,3, & ! -----> acting 1,3,3,3,3,3,3,2,3,3,2,3, & ! -----> acting
3,1,3,3,3,3,2,3,3,3,3,2, & ! | 3,1,3,3,3,3,2,3,3,3,3,2, & ! |
3,3,1,3,3,2,3,3,2,3,3,3, & ! | 3,3,1,3,3,2,3,3,2,3,3,3, & ! |
@ -997,12 +1001,12 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
3,3,3,2,2,3,3,3,3,1,3,3, & 3,3,3,2,2,3,3,3,3,1,3,3, &
2,3,3,3,3,3,3,2,3,3,1,3, & 2,3,3,3,3,3,3,2,3,3,1,3, &
3,2,3,3,3,3,2,3,3,3,3,1 & 3,2,3,3,3,3,2,3,3,3,3,1 &
],shape(BCC_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for bcc ],shape(CI_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for cI
!< 1: self interaction !< 1: self interaction
!< 2: collinear interaction !< 2: collinear interaction
!< 3: other interaction !< 3: other interaction
integer, dimension(HEX_NTWIN,HEX_NTWIN), parameter :: & integer, dimension(HP_NTWIN,HP_NTWIN), parameter :: &
HEX_INTERACTIONTWINTWIN = reshape( [& HP_INTERACTIONTWINTWIN = reshape( [&
! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2} ! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2}
1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! -----> acting 1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! -----> acting
2, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! | 2, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
@ -1031,18 +1035,18 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, & ! <11.-3>{11.2} 20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, & ! <11.-3>{11.2}
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,16,17, & 20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,16,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,16 & 20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,16 &
],shape(HEX_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hex ],shape(HP_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hP
select case(lattice) select case(lattice)
case('cF') case('cF')
interactionTypes = FCC_INTERACTIONTWINTWIN interactionTypes = CF_INTERACTIONTWINTWIN
NtwinMax = FCC_NTWINSYSTEM NtwinMax = CF_NTWINSYSTEM
case('cI') case('cI')
interactionTypes = BCC_INTERACTIONTWINTWIN interactionTypes = CI_INTERACTIONTWINTWIN
NtwinMax = BCC_NTWINSYSTEM NtwinMax = CI_NTWINSYSTEM
case('hP') case('hP')
interactionTypes = HEX_INTERACTIONTWINTWIN interactionTypes = HP_INTERACTIONTWINTWIN
NtwinMax = HEX_NTWINSYSTEM NtwinMax = HP_NTWINSYSTEM
case default case default
call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(lattice)) call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(lattice))
end select end select
@ -1066,8 +1070,8 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) resu
integer, dimension(:), allocatable :: NtransMax integer, dimension(:), allocatable :: NtransMax
integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(:,:), allocatable :: interactionTypes
integer, dimension(FCC_NTRANS,FCC_NTRANS), parameter :: & integer, dimension(CF_NTRANS,CF_NTRANS), parameter :: &
FCC_INTERACTIONTRANSTRANS = reshape( [& CF_INTERACTIONTRANSTRANS = reshape( [&
1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting 1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting
1,1,1,2,2,2,2,2,2,2,2,2, & ! | 1,1,1,2,2,2,2,2,2,2,2,2, & ! |
1,1,1,2,2,2,2,2,2,2,2,2, & ! | 1,1,1,2,2,2,2,2,2,2,2,2, & ! |
@ -1080,11 +1084,11 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) resu
2,2,2,2,2,2,2,2,2,1,1,1, & 2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1, & 2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1 & 2,2,2,2,2,2,2,2,2,1,1,1 &
],shape(FCC_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for fcc ],shape(CF_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for cF
if (lattice == 'cF') then if (lattice == 'cF') then
interactionTypes = FCC_INTERACTIONTRANSTRANS interactionTypes = CF_INTERACTIONTRANSTRANS
NtransMax = FCC_NTRANSSYSTEM NtransMax = CF_NTRANSSYSTEM
else else
call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(lattice)) call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(lattice))
end if end if
@ -1110,8 +1114,8 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
NtwinMax NtwinMax
integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(:,:), allocatable :: interactionTypes
integer, dimension(FCC_NTWIN,FCC_NSLIP), parameter :: & integer, dimension(CF_NTWIN,CF_NSLIP), parameter :: &
FCC_INTERACTIONSLIPTWIN = reshape( [& CF_INTERACTIONSLIPTWIN = reshape( [&
1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> twin (acting) 1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> twin (acting)
1,1,1,3,3,3,3,3,3,2,2,2, & ! | 1,1,1,3,3,3,3,3,3,2,2,2, & ! |
1,1,1,2,2,2,3,3,3,3,3,3, & ! | 1,1,1,2,2,2,3,3,3,3,3,3, & ! |
@ -1131,12 +1135,12 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
4,4,4,4,4,4,4,4,4,4,4,4, & 4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, & 4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4 & 4,4,4,4,4,4,4,4,4,4,4,4 &
],shape(FCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for fcc ],shape(CF_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for cF
!< 1: coplanar interaction !< 1: coplanar interaction
!< 2: screw trace between slip system and twin habit plane (easy cross slip) !< 2: screw trace between slip system and twin habit plane (easy cross slip)
!< 3: other interaction !< 3: other interaction
integer, dimension(BCC_NTWIN,BCC_NSLIP), parameter :: & integer, dimension(CI_NTWIN,CI_NSLIP), parameter :: &
BCC_INTERACTIONSLIPTWIN = reshape( [& CI_INTERACTIONSLIPTWIN = reshape( [&
3,3,3,2,2,3,3,3,3,2,3,3, & ! -----> twin (acting) 3,3,3,2,2,3,3,3,3,2,3,3, & ! -----> twin (acting)
3,3,2,3,3,2,3,3,2,3,3,3, & ! | 3,3,2,3,3,2,3,3,2,3,3,3, & ! |
3,2,3,3,3,3,2,3,3,3,3,2, & ! | 3,2,3,3,3,3,2,3,3,3,3,2, & ! |
@ -1187,14 +1191,14 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
4,4,4,4,4,4,4,4,4,4,4,4, & 4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, & 4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4 & 4,4,4,4,4,4,4,4,4,4,4,4 &
],shape(BCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for bcc ],shape(CI_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for cI
!< 1: coplanar interaction !< 1: coplanar interaction
!< 2: screw trace between slip system and twin habit plane (easy cross slip) !< 2: screw trace between slip system and twin habit plane (easy cross slip)
!< 3: other interaction !< 3: other interaction
!< 4: other interaction with slip family {123} !< 4: other interaction with slip family {123}
integer, dimension(HEX_NTWIN,HEX_NSLIP), parameter :: & integer, dimension(HP_NTWIN,HP_NSLIP), parameter :: &
HEX_INTERACTIONSLIPTWIN = reshape( [& HP_INTERACTIONSLIPTWIN = reshape( [&
! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2} ! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2}
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting) 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting)
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! | basal 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! | basal
@ -1230,21 +1234,21 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, & ! 2. pyr<c+a> 17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, & ! 2. pyr<c+a>
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, & 17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20 & 17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20 &
],shape(HEX_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hex ],shape(HP_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hP
select case(lattice) select case(lattice)
case('cF') case('cF')
interactionTypes = FCC_INTERACTIONSLIPTWIN interactionTypes = CF_INTERACTIONSLIPTWIN
NslipMax = FCC_NSLIPSYSTEM NslipMax = CF_NSLIPSYSTEM
NtwinMax = FCC_NTWINSYSTEM NtwinMax = CF_NTWINSYSTEM
case('cI') case('cI')
interactionTypes = BCC_INTERACTIONSLIPTWIN interactionTypes = CI_INTERACTIONSLIPTWIN
NslipMax = BCC_NSLIPSYSTEM NslipMax = CI_NSLIPSYSTEM
NtwinMax = BCC_NTWINSYSTEM NtwinMax = CI_NTWINSYSTEM
case('hP') case('hP')
interactionTypes = HEX_INTERACTIONSLIPTWIN interactionTypes = HP_INTERACTIONSLIPTWIN
NslipMax = HEX_NSLIPSYSTEM NslipMax = HP_NSLIPSYSTEM
NtwinMax = HEX_NTWINSYSTEM NtwinMax = HP_NTWINSYSTEM
case default case default
call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(lattice)) call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(lattice))
end select end select
@ -1270,8 +1274,8 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice)
NtransMax NtransMax
integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(:,:), allocatable :: interactionTypes
integer, dimension(FCC_NTRANS,FCC_NSLIP), parameter :: & integer, dimension(CF_NTRANS,CF_NSLIP), parameter :: &
FCC_INTERACTIONSLIPTRANS = reshape( [& CF_INTERACTIONSLIPTRANS = reshape( [&
1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> trans (acting) 1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> trans (acting)
1,1,1,3,3,3,3,3,3,2,2,2, & ! | 1,1,1,3,3,3,3,3,3,2,2,2, & ! |
1,1,1,2,2,2,3,3,3,3,3,3, & ! | 1,1,1,2,2,2,3,3,3,3,3,3, & ! |
@ -1291,13 +1295,13 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice)
4,4,4,4,4,4,4,4,4,4,4,4, & 4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, & 4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4 & 4,4,4,4,4,4,4,4,4,4,4,4 &
],shape(FCC_INTERACTIONSLIPTRANS)) !< Slip-trans interaction types for fcc ],shape(CF_INTERACTIONSLIPTRANS)) !< Slip-trans interaction types for cF
select case(lattice) select case(lattice)
case('cF') case('cF')
interactionTypes = FCC_INTERACTIONSLIPTRANS interactionTypes = CF_INTERACTIONSLIPTRANS
NslipMax = FCC_NSLIPSYSTEM NslipMax = CF_NSLIPSYSTEM
NtransMax = FCC_NTRANSSYSTEM NtransMax = CF_NTRANSSYSTEM
case default case default
call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(lattice)) call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(lattice))
end select end select
@ -1323,14 +1327,14 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) r
NslipMax NslipMax
integer, dimension(:,:), allocatable :: interactionTypes integer, dimension(:,:), allocatable :: interactionTypes
integer, dimension(FCC_NSLIP,FCC_NTWIN), parameter :: & integer, dimension(CF_NSLIP,CF_NTWIN), parameter :: &
FCC_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for fcc CF_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for cF
integer, dimension(BCC_NSLIP,BCC_NTWIN), parameter :: & integer, dimension(CI_NSLIP,CI_NTWIN), parameter :: &
BCC_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for bcc CI_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for cI
integer, dimension(HEX_NSLIP,HEX_NTWIN), parameter :: & integer, dimension(HP_NSLIP,HP_NTWIN), parameter :: &
HEX_INTERACTIONTWINSLIP = reshape( [& HP_INTERACTIONTWINSLIP = reshape( [&
! basal prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a> ! basal prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a>
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! ----> slip (acting) 1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! ----> slip (acting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! | 1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! |
@ -1359,21 +1363,21 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) r
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & ! <11.-3>{11.2} 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & ! <11.-3>{11.2}
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, &
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20 & 4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20 &
],shape(HEX_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hex ],shape(HP_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hP
select case(lattice) select case(lattice)
case('cF') case('cF')
interactionTypes = FCC_INTERACTIONTWINSLIP interactionTypes = CF_INTERACTIONTWINSLIP
NtwinMax = FCC_NTWINSYSTEM NtwinMax = CF_NTWINSYSTEM
NslipMax = FCC_NSLIPSYSTEM NslipMax = CF_NSLIPSYSTEM
case('cI') case('cI')
interactionTypes = BCC_INTERACTIONTWINSLIP interactionTypes = CI_INTERACTIONTWINSLIP
NtwinMax = BCC_NTWINSYSTEM NtwinMax = CI_NTWINSYSTEM
NslipMax = BCC_NSLIPSYSTEM NslipMax = CI_NSLIPSYSTEM
case('hP') case('hP')
interactionTypes = HEX_INTERACTIONTWINSLIP interactionTypes = HP_INTERACTIONTWINSLIP
NtwinMax = HEX_NTWINSYSTEM NtwinMax = HP_NTWINSYSTEM
NslipMax = HEX_NSLIPSYSTEM NslipMax = HP_NSLIPSYSTEM
case default case default
call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(lattice)) call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(lattice))
end select end select
@ -1401,17 +1405,17 @@ function lattice_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
select case(lattice) select case(lattice)
case('cF') case('cF')
NslipMax = FCC_NSLIPSYSTEM NslipMax = CF_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP slipSystems = CF_SYSTEMSLIP
case('cI') case('cI')
NslipMax = BCC_NSLIPSYSTEM NslipMax = CI_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP slipSystems = CI_SYSTEMSLIP
case('hP') case('hP')
NslipMax = HEX_NSLIPSYSTEM NslipMax = HP_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP slipSystems = HP_SYSTEMSLIP
case('tI') case('tI')
NslipMax = BCT_NSLIPSYSTEM NslipMax = TI_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP slipSystems = TI_SYSTEMSLIP
case default case default
allocate(NslipMax(0)) allocate(NslipMax(0))
call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(lattice)) call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(lattice))
@ -1451,14 +1455,14 @@ function lattice_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
select case(lattice) select case(lattice)
case('cF') case('cF')
NtwinMax = FCC_NTWINSYSTEM NtwinMax = CF_NTWINSYSTEM
twinSystems = FCC_SYSTEMTWIN twinSystems = CF_SYSTEMTWIN
case('cI') case('cI')
NtwinMax = BCC_NTWINSYSTEM NtwinMax = CI_NTWINSYSTEM
twinSystems = BCC_SYSTEMTWIN twinSystems = CI_SYSTEMTWIN
case('hP') case('hP')
NtwinMax = HEX_NTWINSYSTEM NtwinMax = HP_NTWINSYSTEM
twinSystems = HEX_SYSTEMTWIN twinSystems = HP_SYSTEMTWIN
case default case default
allocate(NtwinMax(0)) allocate(NtwinMax(0))
call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(lattice)) call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(lattice))
@ -1484,11 +1488,11 @@ end function lattice_SchmidMatrix_twin
!> @brief Schmid matrix for transformation !> @brief Schmid matrix for transformation
!> details only active twin systems are considered !> details only active twin systems are considered
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_fcc,a_bcc) result(SchmidMatrix) function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_cF,a_cI) result(SchmidMatrix)
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol) character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
real(pReal), optional, intent(in) :: cOverA, a_bcc, a_fcc real(pReal), optional, intent(in) :: cOverA, a_cI, a_cF
real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
real(pReal), dimension(3,3,sum(Ntrans)) :: devNull real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
@ -1498,10 +1502,10 @@ function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_fcc,a_bcc) re
if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) & if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target)) call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA=cOverA) call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA=cOverA)
else if (lattice_target == 'cI' .and. present(a_fcc) .and. present(a_bcc)) then else if (lattice_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) & if (a_cI <= 0.0_pReal .or. a_cF <= 0.0_pReal) &
call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target)) call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_fcc=a_fcc,a_bcc=a_bcc) call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_cF=a_cF,a_cI=a_cI)
else else
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target)) call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
end if end if
@ -1527,11 +1531,11 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMa
select case(lattice) select case(lattice)
case('cF') case('cF')
NcleavageMax = FCC_NCLEAVAGESYSTEM NcleavageMax = CF_NCLEAVAGESYSTEM
cleavageSystems = FCC_SYSTEMCLEAVAGE cleavageSystems = CF_SYSTEMCLEAVAGE
case('cI') case('cI')
NcleavageMax = BCC_NCLEAVAGESYSTEM NcleavageMax = CI_NCLEAVAGESYSTEM
cleavageSystems = BCC_SYSTEMCLEAVAGE cleavageSystems = CI_SYSTEMCLEAVAGE
case default case default
allocate(NcleavageMax(0)) allocate(NcleavageMax(0))
call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(lattice)) call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(lattice))
@ -1623,17 +1627,17 @@ function lattice_labels_slip(Nslip,lattice) result(labels)
select case(lattice) select case(lattice)
case('cF') case('cF')
NslipMax = FCC_NSLIPSYSTEM NslipMax = CF_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP slipSystems = CF_SYSTEMSLIP
case('cI') case('cI')
NslipMax = BCC_NSLIPSYSTEM NslipMax = CI_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP slipSystems = CI_SYSTEMSLIP
case('hP') case('hP')
NslipMax = HEX_NSLIPSYSTEM NslipMax = HP_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP slipSystems = HP_SYSTEMSLIP
case('tI') case('tI')
NslipMax = BCT_NSLIPSYSTEM NslipMax = TI_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP slipSystems = TI_SYSTEMSLIP
case default case default
call IO_error(137,ext_msg='lattice_labels_slip: '//trim(lattice)) call IO_error(137,ext_msg='lattice_labels_slip: '//trim(lattice))
end select end select
@ -1737,14 +1741,14 @@ function lattice_labels_twin(Ntwin,lattice) result(labels)
select case(lattice) select case(lattice)
case('cF') case('cF')
NtwinMax = FCC_NTWINSYSTEM NtwinMax = CF_NTWINSYSTEM
twinSystems = FCC_SYSTEMTWIN twinSystems = CF_SYSTEMTWIN
case('cI') case('cI')
NtwinMax = BCC_NTWINSYSTEM NtwinMax = CI_NTWINSYSTEM
twinSystems = BCC_SYSTEMTWIN twinSystems = CI_SYSTEMTWIN
case('hP') case('hP')
NtwinMax = HEX_NTWINSYSTEM NtwinMax = HP_NTWINSYSTEM
twinSystems = HEX_SYSTEMTWIN twinSystems = HP_SYSTEMTWIN
case default case default
call IO_error(137,ext_msg='lattice_labels_twin: '//trim(lattice)) call IO_error(137,ext_msg='lattice_labels_twin: '//trim(lattice))
end select end select
@ -1823,17 +1827,17 @@ function coordinateSystem_slip(Nslip,lattice,cOverA) result(coordinateSystem)
select case(lattice) select case(lattice)
case('cF') case('cF')
NslipMax = FCC_NSLIPSYSTEM NslipMax = CF_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP slipSystems = CF_SYSTEMSLIP
case('cI') case('cI')
NslipMax = BCC_NSLIPSYSTEM NslipMax = CI_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP slipSystems = CI_SYSTEMSLIP
case('hP') case('hP')
NslipMax = HEX_NSLIPSYSTEM NslipMax = HP_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP slipSystems = HP_SYSTEMSLIP
case('tI') case('tI')
NslipMax = BCT_NSLIPSYSTEM NslipMax = TI_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP slipSystems = TI_SYSTEMSLIP
case default case default
allocate(NslipMax(0)) allocate(NslipMax(0))
call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(lattice)) call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(lattice))
@ -1962,24 +1966,24 @@ end function buildCoordinateSystem
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Helper function to define transformation systems !> @brief Helper function to define transformation systems
! Needed to calculate Schmid matrix and rotated stiffness matrices. ! Needed to calculate Schmid matrix and rotated stiffness matrices.
! @details: set c/a = 0.0 for fcc -> bcc transformation ! @details: use c/a for cF -> cI transformation
! set a_Xcc = 0.0 for fcc -> hex transformation ! use a_cX for cF -> hP transformation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc) subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_cF,a_cI)
integer, dimension(:), intent(in) :: & integer, dimension(:), intent(in) :: &
Ntrans Ntrans
real(pReal), dimension(3,3,sum(Ntrans)), intent(out) :: & real(pReal), dimension(3,3,sum(Ntrans)), intent(out) :: &
Q, & !< Total rotation: Q = R*B Q, & !< Total rotation: Q = R*B
S !< Eigendeformation tensor for phase transformation S !< Eigendeformation tensor for phase transformation
real(pReal), optional, intent(in) :: & real(pReal), optional, intent(in) :: &
cOverA, & !< c/a for target hex lattice cOverA, & !< c/a for target hP lattice
a_bcc, & !< lattice parameter a for bcc target lattice a_cF, & !< lattice parameter a for cF target lattice
a_fcc !< lattice parameter a for fcc parent lattice a_cI !< lattice parameter a for cI parent lattice
type(tRotation) :: & type(tRotation) :: &
R, & !< Pitsch rotation R, & !< Pitsch rotation
B !< Rotation of fcc to Bain coordinate system B !< Rotation of cF to Bain coordinate system
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
U, & !< Bain deformation U, & !< Bain deformation
ss, sd ss, sd
@ -1987,8 +1991,8 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
x, y, z x, y, z
integer :: & integer :: &
i i
real(pReal), dimension(3+3,FCC_NTRANS), parameter :: & real(pReal), dimension(3+3,CF_NTRANS), parameter :: &
FCCTOHEX_SYSTEMTRANS = reshape(real( [& CFTOHP_SYSTEMTRANS = reshape(real( [&
-2, 1, 1, 1, 1, 1, & -2, 1, 1, 1, 1, 1, &
1,-2, 1, 1, 1, 1, & 1,-2, 1, 1, 1, 1, &
1, 1,-2, 1, 1, 1, & 1, 1,-2, 1, 1, 1, &
@ -2001,10 +2005,10 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
2, 1,-1, -1, 1,-1, & 2, 1,-1, -1, 1,-1, &
-1,-2,-1, -1, 1,-1, & -1,-2,-1, -1, 1,-1, &
-1, 1, 2, -1, 1,-1 & -1, 1, 2, -1, 1,-1 &
],pReal),shape(FCCTOHEX_SYSTEMTRANS)) ],pReal),shape(CFTOHP_SYSTEMTRANS))
real(pReal), dimension(4,fcc_Ntrans), parameter :: & real(pReal), dimension(4,cF_Ntrans), parameter :: &
FCCTOBCC_SYSTEMTRANS = reshape([& CFTOCI_SYSTEMTRANS = reshape([&
0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3) 0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
0.0,-1.0, 0.0, 10.26, & 0.0,-1.0, 0.0, 10.26, &
0.0, 0.0, 1.0, 10.26, & 0.0, 0.0, 1.0, 10.26, &
@ -2017,10 +2021,10 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
-1.0, 0.0, 0.0, 10.26, & -1.0, 0.0, 0.0, 10.26, &
0.0, 1.0, 0.0, 10.26, & 0.0, 1.0, 0.0, 10.26, &
0.0,-1.0, 0.0, 10.26 & 0.0,-1.0, 0.0, 10.26 &
],shape(FCCTOBCC_SYSTEMTRANS)) ],shape(CFTOCI_SYSTEMTRANS))
integer, dimension(9,fcc_Ntrans), parameter :: & integer, dimension(9,cF_Ntrans), parameter :: &
FCCTOBCC_BAINVARIANT = reshape( [& CFTOCI_BAINVARIANT = reshape( [&
1, 0, 0, 0, 1, 0, 0, 0, 1, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3) 1, 0, 0, 0, 1, 0, 0, 0, 1, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
1, 0, 0, 0, 1, 0, 0, 0, 1, & 1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, & 1, 0, 0, 0, 1, 0, 0, 0, 1, &
@ -2033,11 +2037,11 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, & 0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0 & 0, 0, 1, 1, 0, 0, 0, 1, 0 &
],shape(FCCTOBCC_BAINVARIANT)) ],shape(CFTOCI_BAINVARIANT))
real(pReal), dimension(4,fcc_Ntrans), parameter :: & real(pReal), dimension(4,cF_Ntrans), parameter :: &
FCCTOBCC_BAINROT = reshape([& CFTOCI_BAINROT = reshape([&
1.0, 0.0, 0.0, 45.0, & ! Rotate fcc austensite to bain variant 1.0, 0.0, 0.0, 45.0, & ! Rotate cF austensite to bain variant
1.0, 0.0, 0.0, 45.0, & 1.0, 0.0, 0.0, 45.0, &
1.0, 0.0, 0.0, 45.0, & 1.0, 0.0, 0.0, 45.0, &
1.0, 0.0, 0.0, 45.0, & 1.0, 0.0, 0.0, 45.0, &
@ -2049,19 +2053,17 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
0.0, 0.0, 1.0, 45.0, & 0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0, & 0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0 & 0.0, 0.0, 1.0, 45.0 &
],shape(FCCTOBCC_BAINROT)) ],shape(CFTOCI_BAINROT))
if (present(a_bcc) .and. present(a_fcc)) then if (present(a_cI) .and. present(a_cF)) then
do i = 1,sum(Ntrans) do i = 1,sum(Ntrans)
call R%fromAxisAngle(FCCTOBCC_SYSTEMTRANS(:,i),degrees=.true.,P=1) call R%fromAxisAngle(CFTOCI_SYSTEMTRANS(:,i),degrees=.true.,P=1)
call B%fromAxisAngle(FCCTOBCC_BAINROT(:,i), degrees=.true.,P=1) call B%fromAxisAngle(CFTOCI_BAINROT(:,i), degrees=.true.,P=1)
x = real(FCCTOBCC_BAINVARIANT(1:3,i),pReal) x = real(CFTOCI_BAINVARIANT(1:3,i),pReal)
y = real(FCCTOBCC_BAINVARIANT(4:6,i),pReal) y = real(CFTOCI_BAINVARIANT(4:6,i),pReal)
z = real(FCCTOBCC_BAINVARIANT(7:9,i),pReal) z = real(CFTOCI_BAINVARIANT(7:9,i),pReal)
U = (a_bcc/a_fcc)*math_outer(x,x) & U = (a_cI/a_cF) * (math_outer(x,x) + (math_outer(y,y)+math_outer(z,z)) * sqrt(2.0_pReal))
+ (a_bcc/a_fcc)*math_outer(y,y) * sqrt(2.0_pReal) &
+ (a_bcc/a_fcc)*math_outer(z,z) * sqrt(2.0_pReal)
Q(1:3,1:3,i) = matmul(R%asMatrix(),B%asMatrix()) Q(1:3,1:3,i) = matmul(R%asMatrix(),B%asMatrix())
S(1:3,1:3,i) = matmul(R%asMatrix(),U) - MATH_I3 S(1:3,1:3,i) = matmul(R%asMatrix(),U) - MATH_I3
enddo enddo
@ -2072,8 +2074,8 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
sd(3,3) = cOverA/sqrt(8.0_pReal/3.0_pReal) sd(3,3) = cOverA/sqrt(8.0_pReal/3.0_pReal)
do i = 1,sum(Ntrans) do i = 1,sum(Ntrans)
x = FCCTOHEX_SYSTEMTRANS(1:3,i)/norm2(FCCTOHEX_SYSTEMTRANS(1:3,i)) x = CFTOHP_SYSTEMTRANS(1:3,i)/norm2(CFTOHP_SYSTEMTRANS(1:3,i))
z = FCCTOHEX_SYSTEMTRANS(4:6,i)/norm2(FCCTOHEX_SYSTEMTRANS(4:6,i)) z = CFTOHP_SYSTEMTRANS(4:6,i)/norm2(CFTOHP_SYSTEMTRANS(4:6,i))
y = -math_cross(x,z) y = -math_cross(x,z)
Q(1:3,1,i) = x Q(1:3,1,i) = x
Q(1:3,2,i) = y Q(1:3,2,i) = y

6
src/phase.f90
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@ -91,6 +91,11 @@ module phase
integer, intent(in) :: ph integer, intent(in) :: ph
end subroutine damage_results end subroutine damage_results
module subroutine thermal_results(group,ph)
character(len=*), intent(in) :: group
integer, intent(in) :: ph
end subroutine thermal_results
module subroutine mechanical_forward() module subroutine mechanical_forward()
end subroutine mechanical_forward end subroutine mechanical_forward
@ -487,6 +492,7 @@ subroutine phase_results()
call mechanical_results(group,ph) call mechanical_results(group,ph)
call damage_results(group,ph) call damage_results(group,ph)
call thermal_results(group,ph)
end do end do

2
src/phase_damage.f90
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@ -336,7 +336,7 @@ end subroutine damage_results
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the rate of change of microstructure !> @brief Constitutive equation for calculating the rate of change of microstructure.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function phase_damage_collectDotState(ph,en) result(broken) function phase_damage_collectDotState(ph,en) result(broken)

36
src/phase_mechanical.f90
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@ -180,11 +180,12 @@ submodule(phase) mechanical
end function elastic_nu end function elastic_nu
end interface end interface
type :: tOutput !< new requested output (per phase)
type :: tOutput !< requested output (per phase)
character(len=pStringLen), allocatable, dimension(:) :: & character(len=pStringLen), allocatable, dimension(:) :: &
label label
end type tOutput end type tOutput
type(tOutput), allocatable, dimension(:) :: output_constituent type(tOutput), allocatable, dimension(:) :: output_mechanical
procedure(integrateStateFPI), pointer :: integrateState procedure(integrateStateFPI), pointer :: integrateState
@ -216,7 +217,7 @@ module subroutine mechanical_init(phases)
print'(/,1x,a)', '<<<+- phase:mechanical init -+>>>' print'(/,1x,a)', '<<<+- phase:mechanical init -+>>>'
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
allocate(output_constituent(phases%length)) allocate(output_mechanical(phases%length))
allocate(phase_mechanical_Fe(phases%length)) allocate(phase_mechanical_Fe(phases%length))
allocate(phase_mechanical_Fi(phases%length)) allocate(phase_mechanical_Fi(phases%length))
@ -251,12 +252,12 @@ module subroutine mechanical_init(phases)
allocate(phase_mechanical_P(ph)%data(3,3,Nmembers),source=0.0_pReal) allocate(phase_mechanical_P(ph)%data(3,3,Nmembers),source=0.0_pReal)
allocate(phase_mechanical_S0(ph)%data(3,3,Nmembers),source=0.0_pReal) allocate(phase_mechanical_S0(ph)%data(3,3,Nmembers),source=0.0_pReal)
phase => phases%get(ph) phase => phases%get(ph)
mech => phase%get('mechanical') mech => phase%get('mechanical')
#if defined(__GFORTRAN__) #if defined(__GFORTRAN__)
output_constituent(ph)%label = output_as1dString(mech) output_mechanical(ph)%label = output_as1dString(mech)
#else #else
output_constituent(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray) output_mechanical(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray)
#endif #endif
enddo enddo
@ -330,7 +331,7 @@ module subroutine mechanical_results(group,ph)
integer, intent(in) :: ph integer, intent(in) :: ph
call crystallite_results(group,ph) call results(group,ph)
select case(phase_plasticity(ph)) select case(phase_plasticity(ph))
@ -879,9 +880,9 @@ end function integrateStateRK
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief writes crystallite results to HDF5 output file !> @brief Write mechanical results to HDF5 output file.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine crystallite_results(group,ph) subroutine results(group,ph)
character(len=*), intent(in) :: group character(len=*), intent(in) :: group
integer, intent(in) :: ph integer, intent(in) :: ph
@ -891,9 +892,9 @@ subroutine crystallite_results(group,ph)
call results_closeGroup(results_addGroup(group//'/mechanical')) call results_closeGroup(results_addGroup(group//'/mechanical'))
do ou = 1, size(output_constituent(ph)%label) do ou = 1, size(output_mechanical(ph)%label)
select case (output_constituent(ph)%label(ou)) select case (output_mechanical(ph)%label(ou))
case('F') case('F')
call results_writeDataset(phase_mechanical_F(ph)%data,group//'/mechanical/','F',& call results_writeDataset(phase_mechanical_F(ph)%data,group//'/mechanical/','F',&
'deformation gradient','1') 'deformation gradient','1')
@ -919,13 +920,13 @@ subroutine crystallite_results(group,ph)
call results_writeDataset(phase_mechanical_S(ph)%data,group//'/mechanical/','S', & call results_writeDataset(phase_mechanical_S(ph)%data,group//'/mechanical/','S', &
'second Piola-Kirchhoff stress','Pa') 'second Piola-Kirchhoff stress','Pa')
case('O') case('O')
call results_writeDataset(to_quaternion(phase_O(ph)%data),group//'/mechanical',output_constituent(ph)%label(ou),& call results_writeDataset(to_quaternion(phase_O(ph)%data),group//'/mechanical',output_mechanical(ph)%label(ou),&
'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)') 'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)')
call results_addAttribute('lattice',phase_lattice(ph),group//'/mechanical/'//output_constituent(ph)%label(ou)) call results_addAttribute('lattice',phase_lattice(ph),group//'/mechanical/'//output_mechanical(ph)%label(ou))
if (any(phase_lattice(ph) == ['hP', 'tI'])) & if (any(phase_lattice(ph) == ['hP', 'tI'])) &
call results_addAttribute('c/a',phase_cOverA(ph),group//'/mechanical/'//output_constituent(ph)%label(ou)) call results_addAttribute('c/a',phase_cOverA(ph),group//'/mechanical/'//output_mechanical(ph)%label(ou))
end select end select
enddo end do
contains contains
@ -947,7 +948,7 @@ subroutine crystallite_results(group,ph)
end function to_quaternion end function to_quaternion
end subroutine crystallite_results end subroutine results
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -1335,5 +1336,4 @@ module subroutine phase_set_F(F,co,ce)
end subroutine phase_set_F end subroutine phase_set_F
end submodule mechanical end submodule mechanical

2
src/phase_mechanical_plastic_dislotwin.f90
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@ -200,7 +200,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%n0_sl = lattice_slip_normal(N_sl,phase_lattice(ph),phase_cOverA(ph)) prm%n0_sl = lattice_slip_normal(N_sl,phase_lattice(ph),phase_cOverA(ph))
prm%fccTwinTransNucleation = phase_lattice(ph) == 'cF' .and. (N_sl(1) == 12) prm%fccTwinTransNucleation = phase_lattice(ph) == 'cF' .and. (N_sl(1) == 12)
if (prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = lattice_FCC_TWINNUCLEATIONSLIPPAIR if (prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = lattice_CF_TWINNUCLEATIONSLIPPAIR
rho_mob_0 = pl%get_as1dFloat('rho_mob_0', requiredSize=size(N_sl)) rho_mob_0 = pl%get_as1dFloat('rho_mob_0', requiredSize=size(N_sl))
rho_dip_0 = pl%get_as1dFloat('rho_dip_0', requiredSize=size(N_sl)) rho_dip_0 = pl%get_as1dFloat('rho_dip_0', requiredSize=size(N_sl))

37
src/phase_thermal.f90
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@ -6,6 +6,7 @@ submodule(phase) thermal
type :: tThermalParameters type :: tThermalParameters
real(pReal) :: C_p = 0.0_pReal !< heat capacity real(pReal) :: C_p = 0.0_pReal !< heat capacity
real(pReal), dimension(3,3) :: K = 0.0_pReal !< thermal conductivity real(pReal), dimension(3,3) :: K = 0.0_pReal !< thermal conductivity
character(len=pStringLen), allocatable, dimension(:) :: output
end type tThermalParameters end type tThermalParameters
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
@ -108,6 +109,11 @@ module subroutine thermal_init(phases)
if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%K(3,3) = thermal%get_asFloat('K_33') if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%K(3,3) = thermal%get_asFloat('K_33')
param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph)) param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph))
#if defined(__GFORTRAN__)
param(ph)%output = output_as1dString(thermal)
#else
param(ph)%output = thermal%get_as1dString('output',defaultVal=emptyStringArray)
#endif
sources => thermal%get('source',defaultVal=emptyList) sources => thermal%get('source',defaultVal=emptyList)
thermal_Nsources(ph) = sources%length thermal_Nsources(ph) = sources%length
else else
@ -381,4 +387,35 @@ function thermal_active(source_label,src_length) result(active_source)
end function thermal_active end function thermal_active
!----------------------------------------------------------------------------------------------
!< @brief writes damage sources results to HDF5 output file
!----------------------------------------------------------------------------------------------
module subroutine thermal_results(group,ph)
character(len=*), intent(in) :: group
integer, intent(in) :: ph
integer :: ou
if (allocated(param(ph)%output)) then
call results_closeGroup(results_addGroup(group//'thermal'))
else
return
endif
do ou = 1, size(param(ph)%output)
select case(trim(param(ph)%output(ou)))
case ('T')
call results_writeDataset(current(ph)%T,group//'thermal','T', 'temperature','T')
end select
end do
end subroutine thermal_results
end submodule thermal end submodule thermal