diff --git a/PRIVATE b/PRIVATE index 76bb51348..02609955e 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 76bb51348de75207d483d369628670e5ae51dca9 +Subproject commit 02609955e53c0a5fb6cee5753419fb1ba1b9da2a diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml index b29075173..9b06f92d9 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml @@ -6,12 +6,12 @@ references: output: [xi_sl, xi_tw] -N_sl: [3, 3, 0, 6, 0, 6] # basal, 1. prism, -, 1. pyr, -, 2. pyr -N_tw: [6, 0, 6] # tension, -, compression +N_sl: [3, 3, 0, 6, 0, 6] # basal, prism, -, 1. pyr, -, 2. pyr +N_tw: [6, 0, 6] # tension, -, compression -xi_0_sl: [10.e+6, 55.e+6, 0., 60.e+6, 0., 60.e+6] +xi_0_sl: [10.e+6, 55.e+6, 0., 60.e+6, 0., 60.e+6] xi_inf_sl: [40.e+6, 135.e+6, 0., 150.e+6, 0., 150.e+6] -xi_0_tw: [40.e+6, 0., 60.e+6] +xi_0_tw: [40.e+6, 0., 60.e+6] a_sl: 2.25 dot_gamma_0_sl: 0.001 @@ -21,9 +21,18 @@ n_tw: 20 f_sat_sl-tw: 10.0 h_0_sl-sl: 500.0e+6 -h_0_tw-tw: 50.0e+6 +h_0_tw-tw: 50.0e+6 h_0_tw-sl: 150.0e+6 -h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] -h_tw-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] -h_tw-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] -h_sl-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] +h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0, -1.0, -1.0, -1.0, + -1.0, -1.0, 1.0, 1.0, -1.0, 1.0, 1.0, -1.0, 1.0, 1.0, + -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + +1.0, 1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0, 1.0, -1.0, + +1.0, 1.0] # unused entries are indicated by -1.0 +h_tw-tw: [+1.0, 1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0, + -1.0, 1.0] # unused entries are indicated by -1.0 +h_tw-sl: [+1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, -1.0, -1.0, -1.0, + -1.0, -1.0, 1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + +1.0, -1.0, 1.0, -1.0] # unused entries are indicated by -1.0 +h_sl-tw: [+1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, -1.0, -1.0, -1.0, + -1.0, -1.0, 1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + +1.0, -1.0, 1.0] # unused entries are indicated by -1.0 diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml index 804cf4541..85fd2ee8e 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml @@ -8,7 +8,7 @@ references: https://doi.org/10.1016/j.actamat.2017.05.015 output: [gamma_sl] -N_sl: [3, 3, 0, 0, 12] # basal, 1. prism, -, -, 2. pyr +N_sl: [3, 3, 0, 0, 12] # basal, 1. prism, -, -, 1. pyr n_sl: 20 a_sl: 2.0 dot_gamma_0_sl: 0.001 @@ -20,4 +20,6 @@ xi_inf_sl: [568.e+6, 150.e+7, 0.0, 0.0, 3420.e+6] # L. Wang et al. : # xi_0_sl: [127.e+6, 96.e+6, 0.0, 0.0, 240.e+6] -h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] +h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0, -1.0, -1.0, -1.0, + -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + +1.0, 1.0, -1.0, -1.0, 1.0, 1.0, -1.0, -1.0, 1.0, 1.0] # unused entries are indicated by -1.0 diff --git a/python/damask/VERSION b/python/damask/VERSION index bc442df02..9b4cbe87d 100644 --- a/python/damask/VERSION +++ b/python/damask/VERSION @@ -1 +1 @@ -v3.0.0-alpha5-155-gbf76d9f3a +v3.0.0-alpha5-210-g7e7098baf diff --git a/python/damask/_colormap.py b/python/damask/_colormap.py index 9be255bd6..9284f29c1 100644 --- a/python/damask/_colormap.py +++ b/python/damask/_colormap.py @@ -2,6 +2,8 @@ import os import json import functools import colorsys +from pathlib import Path +from typing import Sequence, Union, TextIO import numpy as np import matplotlib as mpl @@ -14,9 +16,9 @@ from PIL import Image from . import util from . import Table -_eps = 216./24389. -_kappa = 24389./27. -_ref_white = np.array([.95047, 1.00000, 1.08883]) # Observer = 2, Illuminant = D65 +_EPS = 216./24389. +_KAPPA = 24389./27. +_REF_WHITE = np.array([.95047, 1.00000, 1.08883]) # Observer = 2, Illuminant = D65 # ToDo (if needed) # - support alpha channel (paraview/ASCII/input) @@ -39,20 +41,20 @@ class Colormap(mpl.colors.ListedColormap): """ - def __add__(self,other): + def __add__(self, other: 'Colormap') -> 'Colormap': """Concatenate.""" return Colormap(np.vstack((self.colors,other.colors)), f'{self.name}+{other.name}') - def __iadd__(self,other): + def __iadd__(self, other: 'Colormap') -> 'Colormap': """Concatenate (in-place).""" return self.__add__(other) - def __invert__(self): + def __invert__(self) -> 'Colormap': """Reverse.""" return self.reversed() - def __repr__(self): + def __repr__(self) -> str: """Show as matplotlib figure.""" fig = plt.figure(self.name,figsize=(5,.5)) ax1 = fig.add_axes([0, 0, 1, 1]) @@ -64,7 +66,11 @@ class Colormap(mpl.colors.ListedColormap): @staticmethod - def from_range(low,high,name='DAMASK colormap',N=256,model='rgb'): + def from_range(low: Sequence[float], + high: Sequence[float], + name: str = 'DAMASK colormap', + N: int = 256, + model: str = 'rgb') -> 'Colormap': """ Create a perceptually uniform colormap between given (inclusive) bounds. @@ -145,7 +151,7 @@ class Colormap(mpl.colors.ListedColormap): @staticmethod - def from_predefined(name,N=256): + def from_predefined(name: str, N: int = 256) -> 'Colormap': """ Select from a set of predefined colormaps. @@ -185,7 +191,10 @@ class Colormap(mpl.colors.ListedColormap): return Colormap.from_range(definition['low'],definition['high'],name,N) - def shade(self,field,bounds=None,gap=None): + def shade(self, + field: np.ndarray, + bounds: Sequence[float] = None, + gap: float = None) -> Image: """ Generate PIL image of 2D field using colormap. @@ -226,7 +235,7 @@ class Colormap(mpl.colors.ListedColormap): mode='RGBA') - def reversed(self,name=None): + def reversed(self, name: str = None) -> 'Colormap': """ Reverse. @@ -251,7 +260,7 @@ class Colormap(mpl.colors.ListedColormap): return Colormap(np.array(rev.colors),rev.name[:-4] if rev.name.endswith('_r_r') else rev.name) - def _get_file_handle(self,fname,extension): + def _get_file_handle(self, fname: Union[TextIO, str, Path, None], suffix: str) -> TextIO: """ Provide file handle. @@ -259,8 +268,7 @@ class Colormap(mpl.colors.ListedColormap): ---------- fname : file, str, pathlib.Path, or None Filename or filehandle, will be name of the colormap+extension if None. - - extension: str + suffix: str Extension of the filename. Returns @@ -270,17 +278,14 @@ class Colormap(mpl.colors.ListedColormap): """ if fname is None: - fhandle = open(self.name.replace(' ','_')+'.'+extension,'w',newline='\n') + return open(self.name.replace(' ','_')+suffix, 'w', newline='\n') + elif isinstance(fname, (str, Path)): + return open(fname, 'w', newline='\n') else: - try: - fhandle = open(fname,'w',newline='\n') - except TypeError: - fhandle = fname - - return fhandle + return fname - def save_paraview(self,fname=None): + def save_paraview(self, fname: Union[TextIO, str, Path] = None): """ Save as JSON file for use in Paraview. @@ -303,12 +308,12 @@ class Colormap(mpl.colors.ListedColormap): 'RGBPoints':colors }] - fhandle = self._get_file_handle(fname,'json') + fhandle = self._get_file_handle(fname,'.json') json.dump(out,fhandle,indent=4) fhandle.write('\n') - def save_ASCII(self,fname=None): + def save_ASCII(self, fname: Union[TextIO, str, Path] = None): """ Save as ASCII file. @@ -321,10 +326,10 @@ class Colormap(mpl.colors.ListedColormap): """ labels = {'RGBA':4} if self.colors.shape[1] == 4 else {'RGB': 3} t = Table(self.colors,labels,f'Creator: {util.execution_stamp("Colormap")}') - t.save(self._get_file_handle(fname,'txt')) + t.save(self._get_file_handle(fname,'.txt')) - def save_GOM(self,fname=None): + def save_GOM(self, fname: Union[TextIO, str, Path] = None): """ Save as ASCII file for use in GOM Aramis. @@ -342,10 +347,10 @@ class Colormap(mpl.colors.ListedColormap): + ' '.join([f' 0 {c[0]} {c[1]} {c[2]} 255 1' for c in reversed((self.colors*255).astype(int))]) \ + '\n' - self._get_file_handle(fname,'legend').write(GOM_str) + self._get_file_handle(fname,'.legend').write(GOM_str) - def save_gmsh(self,fname=None): + def save_gmsh(self, fname: Union[TextIO, str, Path] = None): """ Save as ASCII file for use in gmsh. @@ -360,11 +365,13 @@ class Colormap(mpl.colors.ListedColormap): gmsh_str = 'View.ColorTable = {\n' \ +'\n'.join([f'{c[0]},{c[1]},{c[2]},' for c in self.colors[:,:3]*255]) \ +'\n}\n' - self._get_file_handle(fname,'msh').write(gmsh_str) + self._get_file_handle(fname,'.msh').write(gmsh_str) @staticmethod - def _interpolate_msh(frac,low,high): + def _interpolate_msh(frac, + low: np.ndarray, + high: np.ndarray) -> np.ndarray: """ Interpolate in Msh color space. @@ -441,31 +448,31 @@ class Colormap(mpl.colors.ListedColormap): @staticmethod - def _hsv2rgb(hsv): + def _hsv2rgb(hsv: np.ndarray) -> np.ndarray: """H(ue) S(aturation) V(alue) to R(red) G(reen) B(lue).""" return np.array(colorsys.hsv_to_rgb(hsv[0]/360.,hsv[1],hsv[2])) @staticmethod - def _rgb2hsv(rgb): + def _rgb2hsv(rgb: np.ndarray) -> np.ndarray: """R(ed) G(reen) B(lue) to H(ue) S(aturation) V(alue).""" h,s,v = colorsys.rgb_to_hsv(rgb[0],rgb[1],rgb[2]) return np.array([h*360,s,v]) @staticmethod - def _hsl2rgb(hsl): + def _hsl2rgb(hsl: np.ndarray) -> np.ndarray: """H(ue) S(aturation) L(uminance) to R(red) G(reen) B(lue).""" return np.array(colorsys.hls_to_rgb(hsl[0]/360.,hsl[2],hsl[1])) @staticmethod - def _rgb2hsl(rgb): + def _rgb2hsl(rgb: np.ndarray) -> np.ndarray: """R(ed) G(reen) B(lue) to H(ue) S(aturation) L(uminance).""" h,l,s = colorsys.rgb_to_hls(rgb[0],rgb[1],rgb[2]) return np.array([h*360,s,l]) @staticmethod - def _xyz2rgb(xyz): + def _xyz2rgb(xyz: np.ndarray) -> np.ndarray: """ CIE Xyz to R(ed) G(reen) B(lue). @@ -485,7 +492,7 @@ class Colormap(mpl.colors.ListedColormap): return np.clip(rgb,0.,1.) @staticmethod - def _rgb2xyz(rgb): + def _rgb2xyz(rgb: np.ndarray) -> np.ndarray: """ R(ed) G(reen) B(lue) to CIE Xyz. @@ -503,7 +510,7 @@ class Colormap(mpl.colors.ListedColormap): @staticmethod - def _lab2xyz(lab,ref_white=None): + def _lab2xyz(lab: np.ndarray, ref_white: np.ndarray = None) -> np.ndarray: """ CIE Lab to CIE Xyz. @@ -516,13 +523,13 @@ class Colormap(mpl.colors.ListedColormap): f_z = (lab[0]+16.)/116. - lab[2]/200. return np.array([ - f_x**3. if f_x**3. > _eps else (116.*f_x-16.)/_kappa, - ((lab[0]+16.)/116.)**3 if lab[0]>_kappa*_eps else lab[0]/_kappa, - f_z**3. if f_z**3. > _eps else (116.*f_z-16.)/_kappa - ])*(ref_white if ref_white is not None else _ref_white) + f_x**3. if f_x**3. > _EPS else (116.*f_x-16.)/_KAPPA, + ((lab[0]+16.)/116.)**3 if lab[0]>_KAPPA*_EPS else lab[0]/_KAPPA, + f_z**3. if f_z**3. > _EPS else (116.*f_z-16.)/_KAPPA + ])*(ref_white if ref_white is not None else _REF_WHITE) @staticmethod - def _xyz2lab(xyz,ref_white=None): + def _xyz2lab(xyz: np.ndarray, ref_white: np.ndarray = None) -> np.ndarray: """ CIE Xyz to CIE Lab. @@ -531,8 +538,8 @@ class Colormap(mpl.colors.ListedColormap): http://www.brucelindbloom.com/index.html?Eqn_Lab_to_XYZ.html """ - ref_white = ref_white if ref_white is not None else _ref_white - f = np.where(xyz/ref_white > _eps,(xyz/ref_white)**(1./3.),(_kappa*xyz/ref_white+16.)/116.) + ref_white = ref_white if ref_white is not None else _REF_WHITE + f = np.where(xyz/ref_white > _EPS,(xyz/ref_white)**(1./3.),(_KAPPA*xyz/ref_white+16.)/116.) return np.array([ 116.0 * f[1] - 16.0, @@ -542,7 +549,7 @@ class Colormap(mpl.colors.ListedColormap): @staticmethod - def _lab2msh(lab): + def _lab2msh(lab: np.ndarray) -> np.ndarray: """ CIE Lab to Msh. @@ -560,7 +567,7 @@ class Colormap(mpl.colors.ListedColormap): ]) @staticmethod - def _msh2lab(msh): + def _msh2lab(msh: np.ndarray) -> np.ndarray: """ Msh to CIE Lab. @@ -577,29 +584,29 @@ class Colormap(mpl.colors.ListedColormap): ]) @staticmethod - def _lab2rgb(lab): + def _lab2rgb(lab: np.ndarray) -> np.ndarray: return Colormap._xyz2rgb(Colormap._lab2xyz(lab)) @staticmethod - def _rgb2lab(rgb): + def _rgb2lab(rgb: np.ndarray) -> np.ndarray: return Colormap._xyz2lab(Colormap._rgb2xyz(rgb)) @staticmethod - def _msh2rgb(msh): + def _msh2rgb(msh: np.ndarray) -> np.ndarray: return Colormap._lab2rgb(Colormap._msh2lab(msh)) @staticmethod - def _rgb2msh(rgb): + def _rgb2msh(rgb: np.ndarray) -> np.ndarray: return Colormap._lab2msh(Colormap._rgb2lab(rgb)) @staticmethod - def _hsv2msh(hsv): + def _hsv2msh(hsv: np.ndarray) -> np.ndarray: return Colormap._rgb2msh(Colormap._hsv2rgb(hsv)) @staticmethod - def _hsl2msh(hsl): + def _hsl2msh(hsl: np.ndarray) -> np.ndarray: return Colormap._rgb2msh(Colormap._hsl2rgb(hsl)) @staticmethod - def _xyz2msh(xyz): + def _xyz2msh(xyz: np.ndarray) -> np.ndarray: return Colormap._lab2msh(Colormap._xyz2lab(xyz)) diff --git a/python/tests/test_Colormap.py b/python/tests/test_Colormap.py index 81bf8d2f6..342165134 100644 --- a/python/tests/test_Colormap.py +++ b/python/tests/test_Colormap.py @@ -77,6 +77,12 @@ class TestColormap: # xyz2msh assert np.allclose(Colormap._xyz2msh(xyz),msh,atol=1.e-6,rtol=0) + @pytest.mark.parametrize('low,high',[((0,0,0),(1,1,1)), + ([0,0,0],[1,1,1])]) + def test_from_range_types(self,low,high): + a = Colormap.from_range(low,high) + b = Colormap.from_range(np.array(low),np.array(high)) + assert np.all(a.colors == b.colors) @pytest.mark.parametrize('format',['ASCII','paraview','GOM','gmsh']) @pytest.mark.parametrize('model',['rgb','hsv','hsl','xyz','lab','msh']) diff --git a/python/tests/test_Result.py b/python/tests/test_Result.py index ab91e8db3..3f2555aec 100644 --- a/python/tests/test_Result.py +++ b/python/tests/test_Result.py @@ -390,7 +390,7 @@ class TestResult: with open((ref_path/'export_VTK'/request.node.name).with_suffix('.md5'),'w') as f: f.write(cur+'\n') with open((ref_path/'export_VTK'/request.node.name).with_suffix('.md5')) as f: - assert cur == f.read()[:-1] + assert cur == f.read().strip('\n') @pytest.mark.parametrize('mode',['point','cell']) @pytest.mark.parametrize('output',[False,True]) diff --git a/src/commercialFEM_fileList.f90 b/src/commercialFEM_fileList.f90 index e1d53ca83..e67149dea 100644 --- a/src/commercialFEM_fileList.f90 +++ b/src/commercialFEM_fileList.f90 @@ -4,6 +4,7 @@ !> @details List of files needed by MSC.Marc !-------------------------------------------------------------------------------------------------- #include "parallelization.f90" +#include "constants.f90" #include "IO.f90" #include "YAML_types.f90" #include "YAML_parse.f90" diff --git a/src/constants.f90 b/src/constants.f90 new file mode 100644 index 000000000..dd26ce78c --- /dev/null +++ b/src/constants.f90 @@ -0,0 +1,15 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Martin Diehl, KU Leuven +!> @brief physical constants +!-------------------------------------------------------------------------------------------------- +module constants + use prec + + implicit none + public + + real(pReal), parameter :: & + T_ROOM = 300.0_pReal, & !< Room temperature in K + K_B = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin + +end module constants diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90 index 5b3d6084b..de324e0f5 100644 --- a/src/grid/DAMASK_grid.f90 +++ b/src/grid/DAMASK_grid.f90 @@ -223,7 +223,11 @@ program DAMASK_grid loadCases(l)%r = step_discretization%get_asFloat('r', defaultVal= 1.0_pReal) loadCases(l)%f_restart = load_step%get_asInt('f_restart', defaultVal=huge(0)) - loadCases(l)%f_out = load_step%get_asInt('f_out', defaultVal=1) + if (load_step%get_asString('f_out',defaultVal='n/a') == 'none') then + loadCases(l)%f_out = huge(0) + else + loadCases(l)%f_out = load_step%get_asInt('f_out', defaultVal=1) + end if loadCases(l)%estimate_rate = (load_step%get_asBool('estimate_rate',defaultVal=.true.) .and. l>1) reportAndCheck: if (worldrank == 0) then @@ -233,7 +237,7 @@ program DAMASK_grid print'(2x,a)', 'F:' else print'(2x,a)', loadCases(l)%deformation%myType//' / 1/s:' - endif + end if do i = 1, 3; do j = 1, 3 if (loadCases(l)%deformation%mask(i,j)) then write(IO_STDOUT,'(2x,12a)',advance='no') ' x ' @@ -276,7 +280,8 @@ program DAMASK_grid endif print'(2x,a,1x,f0.3)', 't:', loadCases(l)%t print'(2x,a,1x,i0)', 'N:', loadCases(l)%N - print'(2x,a,1x,i0)', 'f_out:', loadCases(l)%f_out + if (loadCases(l)%f_out < huge(0)) & + print'(2x,a,1x,i0)', 'f_out:', loadCases(l)%f_out if (loadCases(l)%f_restart < huge(0)) & print'(2x,a,1x,i0)', 'f_restart:', loadCases(l)%f_restart diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index 9befd7ade..e1dc3dabe 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -697,9 +697,9 @@ subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr) !-------------------------------------------------------------------------------------------------- ! applying boundary conditions - diag = (C_volAvg(1,1,1,1)/delta(1)**2.0_pReal + & - C_volAvg(2,2,2,2)/delta(2)**2.0_pReal + & - C_volAvg(3,3,3,3)/delta(3)**2.0_pReal)*detJ + diag = (C_volAvg(1,1,1,1)/delta(1)**2 + & + C_volAvg(2,2,2,2)/delta(2)**2 + & + C_volAvg(3,3,3,3)/delta(3)**2)*detJ call MatZeroRowsColumns(Jac,size(rows),rows,diag,PETSC_NULL_VEC,PETSC_NULL_VEC,ierr) CHKERRQ(ierr) call DMGetGlobalVector(da_local,coordinates,ierr); CHKERRQ(ierr) diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90 index 89ce9a314..0c9fde2b4 100644 --- a/src/grid/spectral_utilities.f90 +++ b/src/grid/spectral_utilities.f90 @@ -578,22 +578,22 @@ real(pReal) function utilities_divergenceRMS() do k = 1, grid3; do j = 1, grid(2) do i = 2, grid1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice. utilities_divergenceRMS = utilities_divergenceRMS & - + 2.0_pReal*(sum (real(matmul(tensorField_fourier(1:3,1:3,i,j,k),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again - conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2.0_pReal)& ! --> sum squared L_2 norm of vector + + 2.0_pReal*(sum (real(matmul(tensorField_fourier(1:3,1:3,i,j,k), & ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2, i.e. do not take square root and square again + conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2) & ! --> sum squared L_2 norm of vector +sum(aimag(matmul(tensorField_fourier(1:3,1:3,i,j,k),& - conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2.0_pReal)) + conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2)) enddo utilities_divergenceRMS = utilities_divergenceRMS & ! these two layers (DC and Nyquist) do not have a conjugate complex counterpart (if grid(1) /= 1) + sum( real(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), & - conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2.0_pReal) & + conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) & + sum(aimag(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), & - conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2.0_pReal) & + conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) & + sum( real(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & - conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal) & + conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2) & + sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & - conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal) + conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2) enddo; enddo - if (grid(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1 + if (grid(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1 call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr) if (ierr /=0) error stop 'MPI error' utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt ! RMS in real space calculated with Parsevals theorem from Fourier space @@ -630,7 +630,7 @@ real(pReal) function utilities_curlRMS() -tensorField_fourier(l,1,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2)) enddo utilities_curlRMS = utilities_curlRMS & - +2.0_pReal*sum(curl_fourier%re**2.0_pReal+curl_fourier%im**2.0_pReal) ! Has somewhere a conj. complex counterpart. Therefore count it twice. + +2.0_pReal*sum(curl_fourier%re**2+curl_fourier%im**2) ! Has somewhere a conj. complex counterpart. Therefore count it twice. enddo do l = 1, 3 curl_fourier = (+tensorField_fourier(l,3,1,j,k)*xi1st(2,1,j,k)*rescaledGeom(2) & @@ -641,7 +641,7 @@ real(pReal) function utilities_curlRMS() -tensorField_fourier(l,1,1,j,k)*xi1st(2,1,j,k)*rescaledGeom(2)) enddo utilities_curlRMS = utilities_curlRMS & - + sum(curl_fourier%re**2.0_pReal + curl_fourier%im**2.0_pReal) ! this layer (DC) does not have a conjugate complex counterpart (if grid(1) /= 1) + + sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (DC) does not have a conjugate complex counterpart (if grid(1) /= 1) do l = 1, 3 curl_fourier = (+tensorField_fourier(l,3,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2) & -tensorField_fourier(l,2,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3)) @@ -651,13 +651,13 @@ real(pReal) function utilities_curlRMS() -tensorField_fourier(l,1,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2)) enddo utilities_curlRMS = utilities_curlRMS & - + sum(curl_fourier%re**2.0_pReal + curl_fourier%im**2.0_pReal) ! this layer (Nyquist) does not have a conjugate complex counterpart (if grid(1) /= 1) + + sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (Nyquist) does not have a conjugate complex counterpart (if grid(1) /= 1) enddo; enddo call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr) if (ierr /=0) error stop 'MPI error' utilities_curlRMS = sqrt(utilities_curlRMS) * wgt - if (grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1 + if (grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1 end function utilities_curlRMS @@ -836,13 +836,13 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,& dPdF_min = huge(1.0_pReal) dPdF_norm_min = huge(1.0_pReal) do i = 1, product(grid(1:2))*grid3 - if (dPdF_norm_max < sum(homogenization_dPdF(1:3,1:3,1:3,1:3,i)**2.0_pReal)) then + if (dPdF_norm_max < sum(homogenization_dPdF(1:3,1:3,1:3,1:3,i)**2)) then dPdF_max = homogenization_dPdF(1:3,1:3,1:3,1:3,i) - dPdF_norm_max = sum(homogenization_dPdF(1:3,1:3,1:3,1:3,i)**2.0_pReal) + dPdF_norm_max = sum(homogenization_dPdF(1:3,1:3,1:3,1:3,i)**2) endif - if (dPdF_norm_min > sum(homogenization_dPdF(1:3,1:3,1:3,1:3,i)**2.0_pReal)) then + if (dPdF_norm_min > sum(homogenization_dPdF(1:3,1:3,1:3,1:3,i)**2)) then dPdF_min = homogenization_dPdF(1:3,1:3,1:3,1:3,i) - dPdF_norm_min = sum(homogenization_dPdF(1:3,1:3,1:3,1:3,i)**2.0_pReal) + dPdF_norm_min = sum(homogenization_dPdF(1:3,1:3,1:3,1:3,i)**2) endif enddo diff --git a/src/homogenization_mechanical_RGC.f90 b/src/homogenization_mechanical_RGC.f90 index 76676726a..76ff8cab5 100644 --- a/src/homogenization_mechanical_RGC.f90 +++ b/src/homogenization_mechanical_RGC.f90 @@ -546,7 +546,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy) do k = 1,3; do l = 1,3 nDef(i,j) = nDef(i,j) - nVect(k)*gDef(i,l)*math_LeviCivita(j,k,l) ! compute the interface mismatch tensor from the jump of deformation gradient end do; end do - nDefNorm = nDefNorm + nDef(i,j)**2.0_pReal ! compute the norm of the mismatch tensor + nDefNorm = nDefNorm + nDef(i,j)**2 ! compute the norm of the mismatch tensor end do; end do nDefNorm = max(nDefToler,sqrt(nDefNorm)) ! approximation to zero mismatch if mismatch is zero (singularity) nMis(abs(intFace(1)),iGrain) = nMis(abs(intFace(1)),iGrain) + nDefNorm ! total amount of mismatch experienced by the grain (at all six interfaces) diff --git a/src/lattice.f90 b/src/lattice.f90 index 0e24d1b18..935a8c161 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -219,18 +219,18 @@ module lattice 2, -1, -1, 0, 0, 1, -1, 0, & -1, 2, -1, 0, -1, 0, 1, 0, & -1, -1, 2, 0, 1, -1, 0, 0, & - ! <-11.0>{11.0}/2nd order prismatic compound systems (plane normal independent of c/a-ratio) + ! <-11.0>{11.0}/2. order prismatic compound systems (plane normal independent of c/a-ratio) -1, 1, 0, 0, 1, 1, -2, 0, & 0, -1, 1, 0, -2, 1, 1, 0, & 1, 0, -1, 0, 1, -2, 1, 0, & - ! <-1-1.0>{-11.1}/1st order pyramidal systems (direction independent of c/a-ratio) + ! <-1-1.0>{-11.1}/1. order pyramidal systems (direction independent of c/a-ratio) -1, 2, -1, 0, 1, 0, -1, 1, & -2, 1, 1, 0, 0, 1, -1, 1, & -1, -1, 2, 0, -1, 1, 0, 1, & 1, -2, 1, 0, -1, 0, 1, 1, & 2, -1, -1, 0, 0, -1, 1, 1, & 1, 1, -2, 0, 1, -1, 0, 1, & - ! <11.3>{-10.1}/1st order pyramidal systems (direction independent of c/a-ratio) + ! <11.3>{-10.1}/1. order pyramidal systems (direction independent of c/a-ratio) -2, 1, 1, 3, 1, 0, -1, 1, & -1, -1, 2, 3, 1, 0, -1, 1, & -1, -1, 2, 3, 0, 1, -1, 1, & @@ -243,7 +243,7 @@ module lattice -1, 2, -1, 3, 0, -1, 1, 1, & -1, 2, -1, 3, 1, -1, 0, 1, & -2, 1, 1, 3, 1, -1, 0, 1, & - ! <11.3>{-1-1.2}/2nd order pyramidal systems + ! <11.3>{-1-1.2}/2. order pyramidal systems -1, -1, 2, 3, 1, 1, -2, 2, & 1, -2, 1, 3, -1, 2, -1, 2, & 2, -1, -1, 3, -2, 1, 1, 2, & @@ -405,7 +405,7 @@ module lattice contains !-------------------------------------------------------------------------------------------------- -!> @brief module initialization +!> @brief Module initialization !-------------------------------------------------------------------------------------------------- subroutine lattice_init @@ -417,7 +417,7 @@ end subroutine lattice_init !-------------------------------------------------------------------------------------------------- -!> @brief characteristic shear for twinning +!> @brief Characteristic shear for twinning !-------------------------------------------------------------------------------------------------- function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(characteristicShear) @@ -473,13 +473,13 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character p = sum(HEX_NTWINSYSTEM(1:f-1))+s select case(HEX_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29 case (1) ! <-10.1>{10.2} - characteristicShear(a) = (3.0_pReal-cOverA**2.0_pReal)/sqrt(3.0_pReal)/CoverA + characteristicShear(a) = (3.0_pReal-cOverA**2)/sqrt(3.0_pReal)/CoverA case (2) ! <11.6>{-1-1.1} characteristicShear(a) = 1.0_pReal/cOverA case (3) ! <10.-2>{10.1} - characteristicShear(a) = (4.0_pReal*cOverA**2.0_pReal-9.0_pReal)/sqrt(48.0_pReal)/cOverA + characteristicShear(a) = (4.0_pReal*cOverA**2-9.0_pReal)/sqrt(48.0_pReal)/cOverA case (4) ! <11.-3>{11.2} - characteristicShear(a) = 2.0_pReal*(cOverA**2.0_pReal-2.0_pReal)/3.0_pReal/cOverA + characteristicShear(a) = 2.0_pReal*(cOverA**2-2.0_pReal)/3.0_pReal/cOverA end select case default call IO_error(137,ext_msg='lattice_characteristicShear_Twin: '//trim(lattice)) @@ -491,7 +491,7 @@ end function lattice_characteristicShear_Twin !-------------------------------------------------------------------------------------------------- -!> @brief rotated elasticity matrices for twinning in 6x6-matrix notation +!> @brief Rotated elasticity matrices for twinning in 6x6-matrix notation !-------------------------------------------------------------------------------------------------- function lattice_C66_twin(Ntwin,C66,lattice,CoverA) @@ -522,14 +522,14 @@ function lattice_C66_twin(Ntwin,C66,lattice,CoverA) do i = 1, sum(Ntwin) call R%fromAxisAngle([coordinateSystem(1:3,2,i),PI],P=1) ! ToDo: Why always 180 deg? - lattice_C66_twin(1:6,1:6,i) = math_3333toVoigt66(R%rotTensor4(math_Voigt66to3333(C66))) + lattice_C66_twin(1:6,1:6,i) = R%rotStiffness(C66) enddo 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, & cOverA_trans,a_bcc,a_fcc) @@ -548,6 +548,8 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, & !-------------------------------------------------------------------------------------------------- ! elasticity matrix of the target phase in cube orientation if (lattice_target == 'hP') then + ! https://doi.org/10.1063/1.1663858 eq. (16), eq. (18), eq. (19) + ! https://doi.org/10.1016/j.actamat.2016.07.032 eq. (47), eq. (48) if (cOverA_trans < 1.0_pReal .or. cOverA_trans > 2.0_pReal) & call IO_error(131,ext_msg='lattice_C66_trans: '//trim(lattice_target)) C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pReal*C_parent66(4,4))/2.0_pReal @@ -558,11 +560,11 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, & C_bar66(1,4) = (C_parent66(1,1) - C_parent66(1,2) - 2.0_pReal*C_parent66(4,4)) /(3.0_pReal*sqrt(2.0_pReal)) C_target_unrotated66 = 0.0_pReal - C_target_unrotated66(1,1) = C_bar66(1,1) - C_bar66(1,4)**2.0_pReal/C_bar66(4,4) - C_target_unrotated66(1,2) = C_bar66(1,2) + C_bar66(1,4)**2.0_pReal/C_bar66(4,4) + C_target_unrotated66(1,1) = C_bar66(1,1) - C_bar66(1,4)**2/C_bar66(4,4) + C_target_unrotated66(1,2) = C_bar66(1,2) + C_bar66(1,4)**2/C_bar66(4,4) C_target_unrotated66(1,3) = C_bar66(1,3) C_target_unrotated66(3,3) = C_bar66(3,3) - C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2.0_pReal/(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') elseif (lattice_target == 'cI') then if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) & @@ -581,14 +583,14 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, & do i = 1,sum(Ntrans) call R%fromMatrix(Q(1:3,1:3,i)) - lattice_C66_trans(1:6,1:6,i) = math_3333toVoigt66(R%rotTensor4(math_Voigt66to3333(C_target_unrotated66))) + lattice_C66_trans(1:6,1:6,i) = R%rotStiffness(C_target_unrotated66) enddo end function lattice_C66_trans !-------------------------------------------------------------------------------------------------- -!> @brief non-Schmid projections for bcc with up to 6 coefficients +!> @brief Non-schmid projections for bcc with up to 6 coefficients ! Koester et al. 2012, Acta Materialia 60 (2012) 3894–3901, eq. (17) ! Gröger et al. 2008, Acta Materialia 56 (2008) 5412–5425, table 1 !-------------------------------------------------------------------------------------------------- @@ -635,7 +637,7 @@ end function lattice_nonSchmidMatrix !-------------------------------------------------------------------------------------------------- -!> @brief slip-slip interaction matrix +!> @brief Slip-slip interaction matrix !> details only active slip systems are considered !-------------------------------------------------------------------------------------------------- function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix) @@ -751,22 +753,23 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result( integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: & HEX_INTERACTIONSLIPSLIP = reshape( [& + ! basal prism 2. prism 1. pyr 1. pyr 2. pyr 1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting (forest) - 2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! | + 2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! | basal 2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! | ! v 6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting (primary) - 6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & + 6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! prism 6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & 12,12,12, 11,11,11, 9,10,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, & - 12,12,12, 11,11,11, 10, 9,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, & + 12,12,12, 11,11,11, 10, 9,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, & ! 2. prism 12,12,12, 11,11,11, 10,10, 9, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, & 20,20,20, 19,19,19, 18,18,18, 16,17,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, & 20,20,20, 19,19,19, 18,18,18, 17,16,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, & 20,20,20, 19,19,19, 18,18,18, 17,17,16,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, & - 20,20,20, 19,19,19, 18,18,18, 17,17,17,16,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, & + 20,20,20, 19,19,19, 18,18,18, 17,17,17,16,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, & ! 1. pyr 20,20,20, 19,19,19, 18,18,18, 17,17,17,17,16,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, & 20,20,20, 19,19,19, 18,18,18, 17,17,17,17,17,16, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, & @@ -776,7 +779,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result( 30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,25,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, & 30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,25,26,26,26,26,26,26,26, 35,35,35,35,35,35, & 30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,25,26,26,26,26,26,26, 35,35,35,35,35,35, & - 30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,25,26,26,26,26,26, 35,35,35,35,35,35, & + 30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,25,26,26,26,26,26, 35,35,35,35,35,35, & ! 1. pyr 30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,25,26,26,26,26, 35,35,35,35,35,35, & 30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,25,26,26,26, 35,35,35,35,35,35, & 30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,25,26,26, 35,35,35,35,35,35, & @@ -786,7 +789,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result( 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 36,37,37,37,37,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,36,37,37,37,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,36,37,37,37, & - 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, & + 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, & ! 2. pyr 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, & 42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 & ],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hex (onion peel naming scheme) @@ -883,7 +886,7 @@ end function lattice_interaction_SlipBySlip !-------------------------------------------------------------------------------------------------- -!> @brief twin-twin interaction matrix +!> @brief Twin-twin interaction matrix !> details only active twin systems are considered !-------------------------------------------------------------------------------------------------- function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(interactionMatrix) @@ -932,31 +935,32 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result( !< 3: other interaction integer, dimension(HEX_NTWIN,HEX_NTWIN), parameter :: & HEX_INTERACTIONTWINTWIN = reshape( [& + ! <-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 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, 2, 1, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! | - 2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! v + 2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! v <-10.1>{10.2} 2, 2, 2, 2, 1, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! reacting 2, 2, 2, 2, 2, 1, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & 6, 6, 6, 6, 6, 6, 4, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & 6, 6, 6, 6, 6, 6, 5, 4, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & 6, 6, 6, 6, 6, 6, 5, 5, 4, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & - 6, 6, 6, 6, 6, 6, 5, 5, 5, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & + 6, 6, 6, 6, 6, 6, 5, 5, 5, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & ! <11.6>{-1-1.1} 6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 4, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & 6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 5, 4, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & 12,12,12,12,12,12, 11,11,11,11,11,11, 9,10,10,10,10,10, 15,15,15,15,15,15, & 12,12,12,12,12,12, 11,11,11,11,11,11, 10, 9,10,10,10,10, 15,15,15,15,15,15, & 12,12,12,12,12,12, 11,11,11,11,11,11, 10,10, 9,10,10,10, 15,15,15,15,15,15, & - 12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15, & + 12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15, & ! <10.-2>{10.1} 12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10, 9,10, 15,15,15,15,15,15, & 12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10,10, 9, 15,15,15,15,15,15, & 20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 16,17,17,17,17,17, & 20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,16,17,17,17,17, & 20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,16,17,17,17, & - 20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, & + 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, 17,17,17,17,17,16 & ],shape(HEX_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hex @@ -981,7 +985,7 @@ end function lattice_interaction_TwinByTwin !-------------------------------------------------------------------------------------------------- -!> @brief trans-trans interaction matrix +!> @brief Trans-trans interaction matrix !> details only active trans systems are considered !-------------------------------------------------------------------------------------------------- function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) result(interactionMatrix) @@ -1023,7 +1027,7 @@ end function lattice_interaction_TransByTrans !-------------------------------------------------------------------------------------------------- -!> @brief slip-twin interaction matrix +!> @brief Slip-twin interaction matrix !> details only active slip and twin systems are considered !-------------------------------------------------------------------------------------------------- function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) result(interactionMatrix) @@ -1123,22 +1127,23 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r integer, dimension(HEX_NTWIN,HEX_NSLIP), parameter :: & HEX_INTERACTIONSLIPTWIN = reshape( [& + ! <-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, & ! | + 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, & ! | ! v 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip (reacting) - 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & + 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! prism 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & 9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, & - 9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, & + 9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, & ! 2.prism 9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, & 13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & 13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & 13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & - 13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & + 13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & ! 1. pyr 13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & 13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & @@ -1148,7 +1153,7 @@ 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, & 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, & ! 1. pyr 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, & @@ -1158,7 +1163,7 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & - 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & + 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & ! 2. pyr 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & 21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24 & ],shape(HEX_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hex @@ -1186,7 +1191,7 @@ end function lattice_interaction_SlipByTwin !-------------------------------------------------------------------------------------------------- -!> @brief slip-trans interaction matrix +!> @brief Slip-trans interaction matrix !> details only active slip and trans systems are considered !-------------------------------------------------------------------------------------------------- function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) result(interactionMatrix) @@ -1239,7 +1244,7 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) !-------------------------------------------------------------------------------------------------- -!> @brief twin-slip interaction matrix +!> @brief Twin-slip interaction matrix !> details only active twin and slip systems are considered !-------------------------------------------------------------------------------------------------- function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) result(interactionMatrix) @@ -1262,31 +1267,32 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) r integer, dimension(HEX_NSLIP,HEX_NTWIN), parameter :: & HEX_INTERACTIONTWINSLIP = reshape( [& + ! basal prism 2. prism 1. pyr 1. pyr 2. pyr 1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! ----> slip (acting) 1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! | 1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! | - 1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! v + 1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! v <-10.1>{10.2} 1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! twin (reacting) 1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & 2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, & 2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, & 2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, & - 2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, & + 2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, & ! <11.6>{-1-1.1} 2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, & 2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, & 3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, & 3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, & 3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, & - 3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, & + 3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, & ! <10.-2>{10.1} 3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, & 3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, & 4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, & 4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, & 4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, & - 4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, & + 4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, & ! <11.-3>{11.2} 4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, & 4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24 & ],shape(HEX_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hex @@ -1483,7 +1489,7 @@ end function lattice_SchmidMatrix_cleavage !-------------------------------------------------------------------------------------------------- -!> @brief slip direction of slip systems (|| b) +!> @brief Slip direction of slip systems (|| b) !-------------------------------------------------------------------------------------------------- function lattice_slip_direction(Nslip,lattice,cOverA) result(d) @@ -1501,7 +1507,7 @@ end function lattice_slip_direction !-------------------------------------------------------------------------------------------------- -!> @brief normal direction of slip systems (|| n) +!> @brief Normal direction of slip systems (|| n) !-------------------------------------------------------------------------------------------------- function lattice_slip_normal(Nslip,lattice,cOverA) result(n) @@ -1519,7 +1525,7 @@ end function lattice_slip_normal !-------------------------------------------------------------------------------------------------- -!> @brief transverse direction of slip systems (|| t = b x n) +!> @brief Transverse direction of slip systems (|| t = b x n) !-------------------------------------------------------------------------------------------------- function lattice_slip_transverse(Nslip,lattice,cOverA) result(t) @@ -1537,7 +1543,7 @@ end function lattice_slip_transverse !-------------------------------------------------------------------------------------------------- -!> @brief labels of slip systems +!> @brief Labels of slip systems !> details only active slip systems are considered !-------------------------------------------------------------------------------------------------- function lattice_labels_slip(Nslip,lattice) result(labels) @@ -1578,7 +1584,7 @@ end function lattice_labels_slip !-------------------------------------------------------------------------------------------------- -!> @brief return 3x3 tensor with symmetry according to given Bravais lattice +!> @brief Return 3x3 tensor with symmetry according to given Bravais lattice !-------------------------------------------------------------------------------------------------- pure function lattice_symmetrize_33(T,lattice) result(T_sym) @@ -1605,7 +1611,7 @@ end function lattice_symmetrize_33 !-------------------------------------------------------------------------------------------------- -!> @brief return stiffness matrix in 6x6 notation with symmetry according to given Bravais lattice +!> @brief Return stiffness matrix in 6x6 notation with symmetry according to given Bravais lattice !> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962 !-------------------------------------------------------------------------------------------------- pure function lattice_symmetrize_C66(C66,lattice) result(C66_sym) @@ -1651,7 +1657,7 @@ end function lattice_symmetrize_C66 !-------------------------------------------------------------------------------------------------- -!> @brief labels of twin systems +!> @brief Labels for twin systems !> details only active twin systems are considered !-------------------------------------------------------------------------------------------------- function lattice_labels_twin(Ntwin,lattice) result(labels) @@ -1689,7 +1695,7 @@ end function lattice_labels_twin !-------------------------------------------------------------------------------------------------- -!> @brief projection of the transverse direction onto the slip plane +!> @brief Projection of the transverse direction onto the slip plane !> @details: This projection is used to calculate forest hardening for edge dislocations !-------------------------------------------------------------------------------------------------- function slipProjection_transverse(Nslip,lattice,cOverA) result(projection) @@ -1713,7 +1719,7 @@ end function slipProjection_transverse !-------------------------------------------------------------------------------------------------- -!> @brief projection of the slip direction onto the slip plane +!> @brief Projection of the slip direction onto the slip plane !> @details: This projection is used to calculate forest hardening for screw dislocations !-------------------------------------------------------------------------------------------------- function slipProjection_direction(Nslip,lattice,cOverA) result(projection) @@ -1779,7 +1785,7 @@ end function coordinateSystem_slip !-------------------------------------------------------------------------------------------------- -!> @brief populate reduced interaction matrix +!> @brief Populate reduced interaction matrix !-------------------------------------------------------------------------------------------------- function buildInteraction(reacting_used,acting_used,reacting_max,acting_max,values,matrix) @@ -1822,7 +1828,7 @@ end function buildInteraction !-------------------------------------------------------------------------------------------------- -!> @brief build a local coordinate system on slip, twin, trans, cleavage systems +!> @brief Build a local coordinate system on slip, twin, trans, cleavage systems !> @details Order: Direction, plane (normal), and common perpendicular !-------------------------------------------------------------------------------------------------- function buildCoordinateSystem(active,potential,system,lattice,cOverA) @@ -1889,7 +1895,7 @@ 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. ! @details: set c/a = 0.0 for fcc -> bcc transformation ! set a_Xcc = 0.0 for fcc -> hex transformation @@ -2073,7 +2079,7 @@ end function getlabels !-------------------------------------------------------------------------------------------------- -!> @brief equivalent Poisson's ratio (ν) +!> @brief Equivalent Poisson's ratio (ν) !> @details https://doi.org/10.1143/JPSJ.20.635 !-------------------------------------------------------------------------------------------------- function lattice_equivalent_nu(C,assumption) result(nu) @@ -2106,7 +2112,7 @@ end function lattice_equivalent_nu !-------------------------------------------------------------------------------------------------- -!> @brief equivalent shear modulus (μ) +!> @brief Equivalent shear modulus (μ) !> @details https://doi.org/10.1143/JPSJ.20.635 !-------------------------------------------------------------------------------------------------- function lattice_equivalent_mu(C,assumption) result(mu) @@ -2135,7 +2141,7 @@ end function lattice_equivalent_mu !-------------------------------------------------------------------------------------------------- -!> @brief check correctness of some lattice functions +!> @brief Check correctness of some lattice functions. !-------------------------------------------------------------------------------------------------- subroutine selfTest diff --git a/src/math.f90 b/src/math.f90 index 5d2609237..207a27e78 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -806,7 +806,7 @@ pure function math_sym3333to66(m3333,weighted) w = merge(NRMMANDEL,1.0_pReal,weighted) else w = NRMMANDEL - endif + end if #ifndef __INTEL_COMPILER do concurrent(i=1:6, j=1:6) @@ -841,20 +841,83 @@ pure function math_66toSym3333(m66,weighted) w = merge(INVNRMMANDEL,1.0_pReal,weighted) else w = INVNRMMANDEL - endif + end if do i=1,6; do j=1,6 math_66toSym3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j)) = w(i)*w(j)*m66(i,j) math_66toSym3333(MAPNYE(2,i),MAPNYE(1,i),MAPNYE(1,j),MAPNYE(2,j)) = w(i)*w(j)*m66(i,j) math_66toSym3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(2,j),MAPNYE(1,j)) = w(i)*w(j)*m66(i,j) math_66toSym3333(MAPNYE(2,i),MAPNYE(1,i),MAPNYE(2,j),MAPNYE(1,j)) = w(i)*w(j)*m66(i,j) - enddo; enddo + end do; end do end function math_66toSym3333 !-------------------------------------------------------------------------------------------------- -!> @brief convert 6x6 Voigt matrix into symmetric 3x3x3x3 matrix +!> @brief Convert 6 Voigt stress vector into symmetric 3x3 tensor. +!-------------------------------------------------------------------------------------------------- +pure function math_Voigt6to33_stress(sigma_tilde) result(sigma) + + real(pReal), dimension(3,3) :: sigma + real(pReal), dimension(6), intent(in) :: sigma_tilde + + + sigma = reshape([sigma_tilde(1), sigma_tilde(6), sigma_tilde(5), & + sigma_tilde(6), sigma_tilde(2), sigma_tilde(4), & + sigma_tilde(5), sigma_tilde(4), sigma_tilde(3)],[3,3]) + +end function math_Voigt6to33_stress + + +!-------------------------------------------------------------------------------------------------- +!> @brief Convert 6 Voigt strain vector into symmetric 3x3 tensor. +!-------------------------------------------------------------------------------------------------- +pure function math_Voigt6to33_strain(epsilon_tilde) result(epsilon) + + real(pReal), dimension(3,3) :: epsilon + real(pReal), dimension(6), intent(in) :: epsilon_tilde + + + epsilon = reshape([ epsilon_tilde(1), 0.5_pReal*epsilon_tilde(6), 0.5_pReal*epsilon_tilde(5), & + 0.5_pReal*epsilon_tilde(6), epsilon_tilde(2), 0.5_pReal*epsilon_tilde(4), & + 0.5_pReal*epsilon_tilde(5), 0.5_pReal*epsilon_tilde(4), epsilon_tilde(3)],[3,3]) + +end function math_Voigt6to33_strain + + +!-------------------------------------------------------------------------------------------------- +!> @brief Convert 3x3 tensor into 6 Voigt stress vector. +!-------------------------------------------------------------------------------------------------- +pure function math_33toVoigt6_stress(sigma) result(sigma_tilde) + + real(pReal), dimension(6) :: sigma_tilde + real(pReal), dimension(3,3), intent(in) :: sigma + + + sigma_tilde = [sigma(1,1), sigma(2,2), sigma(3,3), & + sigma(3,2), sigma(3,1), sigma(1,2)] + +end function math_33toVoigt6_stress + + +!-------------------------------------------------------------------------------------------------- +!> @brief Convert 3x3 tensor into 6 Voigt strain vector. +!-------------------------------------------------------------------------------------------------- +pure function math_33toVoigt6_strain(epsilon) result(epsilon_tilde) + + real(pReal), dimension(6) :: epsilon_tilde + real(pReal), dimension(3,3), intent(in) :: epsilon + + + epsilon_tilde = [ epsilon(1,1), epsilon(2,2), epsilon(3,3), & + 2.0_pReal*epsilon(3,2), 2.0_pReal*epsilon(3,1), 2.0_pReal*epsilon(1,2)] + +end function math_33toVoigt6_strain + + + +!-------------------------------------------------------------------------------------------------- +!> @brief Convert 6x6 Voigt matrix into symmetric 3x3x3x3 matrix. !-------------------------------------------------------------------------------------------------- pure function math_Voigt66to3333(m66) @@ -864,18 +927,18 @@ pure function math_Voigt66to3333(m66) integer :: i,j - do i=1,6; do j=1, 6 + do i=1,6; do j=1,6 math_Voigt66to3333(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j)) = m66(i,j) math_Voigt66to3333(MAPVOIGT(2,i),MAPVOIGT(1,i),MAPVOIGT(1,j),MAPVOIGT(2,j)) = m66(i,j) math_Voigt66to3333(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(2,j),MAPVOIGT(1,j)) = m66(i,j) math_Voigt66to3333(MAPVOIGT(2,i),MAPVOIGT(1,i),MAPVOIGT(2,j),MAPVOIGT(1,j)) = m66(i,j) - enddo; enddo + end do; end do end function math_Voigt66to3333 !-------------------------------------------------------------------------------------------------- -!> @brief convert symmetric 3x3x3x3 matrix into 6x6 Voigt matrix +!> @brief Convert symmetric 3x3x3x3 matrix into 6x6 Voigt matrix. !-------------------------------------------------------------------------------------------------- pure function math_3333toVoigt66(m3333) @@ -924,7 +987,7 @@ real(pReal) function math_sampleGaussVar(mu, sigma, width) do call random_number(rnd) scatter = width_ * (2.0_pReal * rnd(1) - 1.0_pReal) - if (rnd(2) <= exp(-0.5_pReal * scatter ** 2.0_pReal)) exit ! test if scattered value is drawn + if (rnd(2) <= exp(-0.5_pReal * scatter**2)) exit ! test if scattered value is drawn enddo math_sampleGaussVar = scatter * sigma @@ -1086,15 +1149,15 @@ function math_eigvalsh33(m) I = math_invariantsSym33(m) ! invariants are coefficients in characteristic polynomial apart for the sign of c0 and c2 in http://arxiv.org/abs/physics/0610206 - P = I(2)-I(1)**2.0_pReal/3.0_pReal ! different from http://arxiv.org/abs/physics/0610206 (this formulation was in DAMASK) + P = I(2)-I(1)**2/3.0_pReal ! different from http://arxiv.org/abs/physics/0610206 (this formulation was in DAMASK) Q = product(I(1:2))/3.0_pReal & - - 2.0_pReal/27.0_pReal*I(1)**3.0_pReal & + - 2.0_pReal/27.0_pReal*I(1)**3 & - I(3) ! different from http://arxiv.org/abs/physics/0610206 (this formulation was in DAMASK) if (all(abs([P,Q]) < TOL)) then math_eigvalsh33 = math_eigvalsh(m) else - rho=sqrt(-3.0_pReal*P**3.0_pReal)/9.0_pReal + rho=sqrt(-3.0_pReal*P**3)/9.0_pReal phi=acos(math_clip(-Q/rho*0.5_pReal,-1.0_pReal,1.0_pReal)) math_eigvalsh33 = 2.0_pReal*rho**(1.0_pReal/3.0_pReal)* & [cos( phi /3.0_pReal), & diff --git a/src/phase.f90 b/src/phase.f90 index 22c35416b..214b0f5fa 100644 --- a/src/phase.f90 +++ b/src/phase.f90 @@ -5,6 +5,7 @@ !-------------------------------------------------------------------------------------------------- module phase use prec + use constants use math use rotations use IO diff --git a/src/phase_damage.f90 b/src/phase_damage.f90 index 3b3ace8ab..2fa5ab9ea 100644 --- a/src/phase_damage.f90 +++ b/src/phase_damage.f90 @@ -388,8 +388,7 @@ module function phase_K_phi(co,ce) result(K) real(pReal), dimension(3,3) :: K real(pReal), parameter :: l = 1.0_pReal - K = crystallite_push33ToRef(co,ce,param(material_phaseID(co,ce))%D) & - * l**2.0_pReal + K = crystallite_push33ToRef(co,ce,param(material_phaseID(co,ce))%D) * l**2 end function phase_K_phi diff --git a/src/phase_damage_anisobrittle.f90 b/src/phase_damage_anisobrittle.f90 index f6facbe48..f193119eb 100644 --- a/src/phase_damage_anisobrittle.f90 +++ b/src/phase_damage_anisobrittle.f90 @@ -129,7 +129,7 @@ module subroutine anisobrittle_dotState(S, ph,en) traction_t = math_tensordot(S,prm%cleavage_systems(1:3,1:3,2,i)) traction_n = math_tensordot(S,prm%cleavage_systems(1:3,1:3,3,i)) - traction_crit = prm%g_crit(i)*damage_phi(ph,en)**2.0_pReal + traction_crit = prm%g_crit(i)*damage_phi(ph,en)**2 damageState(ph)%dotState(1,en) = damageState(ph)%dotState(1,en) & + prm%dot_o / prm%s_crit(i) & @@ -190,7 +190,7 @@ module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en) dLd_dTstar = 0.0_pReal associate(prm => param(ph)) do i = 1,prm%sum_N_cl - traction_crit = prm%g_crit(i)*damage_phi(ph,en)**2.0_pReal + traction_crit = prm%g_crit(i)*damage_phi(ph,en)**2 traction_d = math_tensordot(S,prm%cleavage_systems(1:3,1:3,1,i)) if (abs(traction_d) > traction_crit + tol_math_check) then diff --git a/src/phase_mechanical_eigen_thermalexpansion.f90 b/src/phase_mechanical_eigen_thermalexpansion.f90 index 1c08140ae..087cf7d3d 100644 --- a/src/phase_mechanical_eigen_thermalexpansion.f90 +++ b/src/phase_mechanical_eigen_thermalexpansion.f90 @@ -58,14 +58,14 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics) associate(prm => param(kinematics_thermal_expansion_instance(p))) kinematic_type => kinematics%get(k) - prm%T_ref = kinematic_type%get_asFloat('T_ref', defaultVal=0.0_pReal) + prm%T_ref = kinematic_type%get_asFloat('T_ref', defaultVal=T_ROOM) prm%A(1,1,1) = kinematic_type%get_asFloat('A_11') - prm%A(1,1,2) = kinematic_type%get_asFloat('A_11,T',defaultVal=0.0_pReal) + prm%A(1,1,2) = kinematic_type%get_asFloat('A_11,T', defaultVal=0.0_pReal) prm%A(1,1,3) = kinematic_type%get_asFloat('A_11,T^2',defaultVal=0.0_pReal) if (any(phase_lattice(p) == ['hP','tI'])) then prm%A(3,3,1) = kinematic_type%get_asFloat('A_33') - prm%A(3,3,2) = kinematic_type%get_asFloat('A_33,T',defaultVal=0.0_pReal) + prm%A(3,3,2) = kinematic_type%get_asFloat('A_33,T', defaultVal=0.0_pReal) prm%A(3,3,3) = kinematic_type%get_asFloat('A_33,T^2',defaultVal=0.0_pReal) end if do i=1, size(prm%A,3) @@ -98,14 +98,14 @@ module subroutine thermalexpansion_LiAndItsTangent(Li, dLi_dTstar, ph,me) associate(prm => param(kinematics_thermal_expansion_instance(ph))) Li = dot_T * ( & - prm%A(1:3,1:3,1)*(T - prm%T_ref)**0 & ! constant coefficient + prm%A(1:3,1:3,1) & ! constant coefficient + prm%A(1:3,1:3,2)*(T - prm%T_ref)**1 & ! linear coefficient + prm%A(1:3,1:3,3)*(T - prm%T_ref)**2 & ! quadratic coefficient ) / & (1.0_pReal & - + prm%A(1:3,1:3,1)*(T - prm%T_ref)**1 / 1. & - + prm%A(1:3,1:3,2)*(T - prm%T_ref)**2 / 2. & - + prm%A(1:3,1:3,3)*(T - prm%T_ref)**3 / 3. & + + prm%A(1:3,1:3,1)*(T - prm%T_ref)**1 / 1.0_pReal & + + prm%A(1:3,1:3,2)*(T - prm%T_ref)**2 / 2.0_pReal & + + prm%A(1:3,1:3,3)*(T - prm%T_ref)**3 / 3.0_pReal & ) end associate dLi_dTstar = 0.0_pReal diff --git a/src/phase_mechanical_elastic.f90 b/src/phase_mechanical_elastic.f90 index 1b39f51ee..ea113ddfb 100644 --- a/src/phase_mechanical_elastic.f90 +++ b/src/phase_mechanical_elastic.f90 @@ -1,13 +1,15 @@ submodule(phase:mechanical) elastic type :: tParameters - real(pReal) :: & + real(pReal),dimension(3) :: & C_11 = 0.0_pReal, & C_12 = 0.0_pReal, & C_13 = 0.0_pReal, & C_33 = 0.0_pReal, & C_44 = 0.0_pReal, & C_66 = 0.0_pReal + real(pReal) :: & + T_ref end type tParameters type(tParameters), allocatable, dimension(:) :: param @@ -28,7 +30,7 @@ module subroutine elastic_init(phases) phase, & mech, & elastic - + logical :: thermal_active print'(/,1x,a)', '<<<+- phase:mechanical:elastic init -+>>>' print'(/,1x,a)', '<<<+- phase:mechanical:elastic:Hooke init -+>>>' @@ -45,15 +47,35 @@ module subroutine elastic_init(phases) associate(prm => param(ph)) - prm%C_11 = elastic%get_asFloat('C_11') - prm%C_12 = elastic%get_asFloat('C_12') - prm%C_44 = elastic%get_asFloat('C_44') + prm%T_ref = elastic%get_asFloat('T_ref', defaultVal=T_ROOM) + prm%C_11(1) = elastic%get_asFloat('C_11') + prm%C_11(2) = elastic%get_asFloat('C_11,T', defaultVal=0.0_pReal) + prm%C_11(3) = elastic%get_asFloat('C_11,T^2',defaultVal=0.0_pReal) + + prm%C_12(1) = elastic%get_asFloat('C_12') + prm%C_12(2) = elastic%get_asFloat('C_12,T', defaultVal=0.0_pReal) + prm%C_12(3) = elastic%get_asFloat('C_12,T^2',defaultVal=0.0_pReal) + + prm%C_44(1) = elastic%get_asFloat('C_44') + prm%C_44(2) = elastic%get_asFloat('C_44,T', defaultVal=0.0_pReal) + prm%C_44(3) = elastic%get_asFloat('C_44,T^2',defaultVal=0.0_pReal) + if (any(phase_lattice(ph) == ['hP','tI'])) then - prm%C_13 = elastic%get_asFloat('C_13') - prm%C_33 = elastic%get_asFloat('C_33') + prm%C_13(1) = elastic%get_asFloat('C_13') + prm%C_13(2) = elastic%get_asFloat('C_13,T', defaultVal=0.0_pReal) + prm%C_13(3) = elastic%get_asFloat('C_13,T^2',defaultVal=0.0_pReal) + + prm%C_33(1) = elastic%get_asFloat('C_33') + prm%C_33(2) = elastic%get_asFloat('C_33,T', defaultVal=0.0_pReal) + prm%C_33(3) = elastic%get_asFloat('C_33,T^2',defaultVal=0.0_pReal) + end if + + if (phase_lattice(ph) == 'tI') then + prm%C_66(1) = elastic%get_asFloat('C_66') + prm%C_66(2) = elastic%get_asFloat('C_66,T', defaultVal=0.0_pReal) + prm%C_66(3) = elastic%get_asFloat('C_66,T^2',defaultVal=0.0_pReal) end if - if (phase_lattice(ph) == 'tI') prm%C_66 = elastic%get_asFloat('C_66') end associate end do @@ -69,21 +91,44 @@ module function elastic_C66(ph,en) result(C66) integer, intent(in) :: & ph, & en + real(pReal), dimension(6,6) :: C66 + real(pReal) :: T associate(prm => param(ph)) C66 = 0.0_pReal - C66(1,1) = prm%C_11 - C66(1,2) = prm%C_12 - C66(4,4) = prm%C_44 + T = thermal_T(ph,en) + + C66(1,1) = prm%C_11(1) & + + prm%C_11(2)*(T - prm%T_ref)**1 & + + prm%C_11(3)*(T - prm%T_ref)**2 + + C66(1,2) = prm%C_12(1) & + + prm%C_12(2)*(T - prm%T_ref)**1 & + + prm%C_12(3)*(T - prm%T_ref)**2 + + C66(4,4) = prm%C_44(1) & + + prm%C_44(2)*(T - prm%T_ref)**1 & + + prm%C_44(3)*(T - prm%T_ref)**2 + if (any(phase_lattice(ph) == ['hP','tI'])) then - C66(1,3) = prm%C_13 - C66(3,3) = prm%C_33 + C66(1,3) = prm%C_13(1) & + + prm%C_13(2)*(T - prm%T_ref)**1 & + + prm%C_13(3)*(T - prm%T_ref)**2 + + C66(3,3) = prm%C_33(1) & + + prm%C_33(2)*(T - prm%T_ref)**1 & + + prm%C_33(3)*(T - prm%T_ref)**2 + end if - if (phase_lattice(ph) == 'tI') C66(6,6) = prm%C_66 + if (phase_lattice(ph) == 'tI') then + C66(6,6) = prm%C_66(1) & + + prm%C_66(2)*(T - prm%T_ref)**1 & + + prm%C_66(3)*(T - prm%T_ref)**2 + end if C66 = lattice_symmetrize_C66(C66,phase_lattice(ph)) @@ -148,15 +193,17 @@ module subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, & dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient real(pReal), dimension(3,3) :: E + real(pReal), dimension(6,6) :: C66 real(pReal), dimension(3,3,3,3) :: C integer :: & i, j - C = math_Voigt66to3333(phase_damage_C66(phase_homogenizedC66(ph,en),ph,en)) + C66 = phase_damage_C66(phase_homogenizedC66(ph,en),ph,en) + C = math_Voigt66to3333(C66) E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded configuration - S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration + S = math_Voigt6to33_stress(matmul(C66,math_33toVoigt6_strain(matmul(matmul(transpose(Fi),E),Fi))))!< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration do i =1,3; do j=1,3 dS_dFe(i,j,1:3,1:3) = matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko diff --git a/src/phase_mechanical_plastic_dislotungsten.f90 b/src/phase_mechanical_plastic_dislotungsten.f90 index 102e009fe..c2a584ea1 100644 --- a/src/phase_mechanical_plastic_dislotungsten.f90 +++ b/src/phase_mechanical_plastic_dislotungsten.f90 @@ -7,9 +7,6 @@ !-------------------------------------------------------------------------------------------------- submodule(phase:plastic) dislotungsten - real(pReal), parameter :: & - kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin - type :: tParameters real(pReal) :: & D = 1.0_pReal, & !< grain size @@ -169,7 +166,7 @@ module function plastic_dislotungsten_init() result(myPlasticity) prm%D = pl%get_asFloat('D') prm%D_0 = pl%get_asFloat('D_0') prm%Q_cl = pl%get_asFloat('Q_cl') - prm%f_at = pl%get_asFloat('f_at') * prm%b_sl**3.0_pReal + prm%f_at = pl%get_asFloat('f_at') * prm%b_sl**3 prm%dipoleformation = .not. pl%get_asBool('no_dipole_formation', defaultVal = .false.) @@ -344,7 +341,7 @@ module subroutine dislotungsten_dotState(Mp,T,ph,en) dot_rho_dip_formation = merge(2.0_pReal*(d_hat-prm%d_caron)*stt%rho_mob(:,en)*dot%gamma_sl(:,en)/prm%b_sl, & 0.0_pReal, & prm%dipoleformation) - v_cl = (3.0_pReal*mu*prm%D_0*exp(-prm%Q_cl/(kB*T))*prm%f_at/(2.0_pReal*PI*kB*T)) & + v_cl = (3.0_pReal*mu*prm%D_0*exp(-prm%Q_cl/(K_B*T))*prm%f_at/(2.0_pReal*PI*K_B*T)) & * (1.0_pReal/(d_hat+prm%d_caron)) dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,en))/(d_hat-prm%d_caron) ! ToDo: Discuss with Franz: Stress dependency? end where @@ -475,7 +472,7 @@ pure subroutine kinetics(Mp,T,ph,en, & if (present(tau_pos_out)) tau_pos_out = tau_pos if (present(tau_neg_out)) tau_neg_out = tau_neg - associate(BoltzmannRatio => prm%Q_s/(kB*T), & + associate(BoltzmannRatio => prm%Q_s/(K_B*T), & b_rho_half => stt%rho_mob(:,en) * prm%b_sl * 0.5_pReal, & effectiveLength => dst%Lambda_sl(:,en) - prm%w) @@ -501,7 +498,7 @@ pure subroutine kinetics(Mp,T,ph,en, & * StressRatio_pminus1 / prm%tau_Peierls dtk = -1.0_pReal * t_k / tau_pos - dvel = -1.0_pReal * prm%h * (dtk + dtn) / (t_n + t_k)**2.0_pReal + dvel = -1.0_pReal * prm%h * (dtk + dtn) / (t_n + t_k)**2 ddot_gamma_dtau_pos = b_rho_half * dvel else where significantPositiveTau2 @@ -531,7 +528,7 @@ pure subroutine kinetics(Mp,T,ph,en, & * StressRatio_pminus1 / prm%tau_Peierls dtk = -1.0_pReal * t_k / tau_neg - dvel = -1.0_pReal * prm%h * (dtk + dtn) / (t_n + t_k)**2.0_pReal + dvel = -1.0_pReal * prm%h * (dtk + dtn) / (t_n + t_k)**2 ddot_gamma_dtau_neg = b_rho_half * dvel else where significantNegativeTau2 diff --git a/src/phase_mechanical_plastic_dislotwin.f90 b/src/phase_mechanical_plastic_dislotwin.f90 index 10522737c..c5e043e3f 100644 --- a/src/phase_mechanical_plastic_dislotwin.f90 +++ b/src/phase_mechanical_plastic_dislotwin.f90 @@ -9,9 +9,6 @@ !-------------------------------------------------------------------------------------------------- submodule(phase:plastic) dislotwin - real(pReal), parameter :: & - kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin - type :: tParameters real(pReal) :: & Q_cl = 1.0_pReal, & !< activation energy for dislocation climb @@ -31,7 +28,7 @@ submodule(phase:plastic) dislotwin delta_G = 1.0_pReal, & !< Free energy difference between austensite and martensite i_tr = 1.0_pReal, & !< adjustment parameter to calculate MFP for transformation h = 1.0_pReal, & !< Stack height of hex nucleus - T_ref = 0.0_pReal, & + T_ref = T_ROOM, & a_cI = 1.0_pReal, & a_cF = 1.0_pReal real(pReal), dimension(2) :: & @@ -597,7 +594,7 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en) shearBandingContribution: if (dNeq0(prm%v_sb)) then - E_kB_T = prm%E_sb/(kB*T) + E_kB_T = prm%E_sb/(K_B*T) call math_eigh33(eigValues,eigVectors,Mp) ! is Mp symmetric by design? do i = 1,6 @@ -694,8 +691,8 @@ module subroutine dislotwin_dotState(Mp,T,ph,en) * (prm%Gamma_sf(1) + prm%Gamma_sf(2) * T) / (mu*prm%b_sl(i)), & 1.0_pReal, & prm%ExtendedDislocations) - v_cl = 2.0_pReal*prm%omega*b_d**2.0_pReal*exp(-prm%Q_cl/(kB*T)) & - * (exp(abs(sigma_cl)*prm%b_sl(i)**3.0_pReal/(kB*T)) - 1.0_pReal) + v_cl = 2.0_pReal*prm%omega*b_d**2*exp(-prm%Q_cl/(K_B*T)) & + * (exp(abs(sigma_cl)*prm%b_sl(i)**3/(K_B*T)) - 1.0_pReal) dot_rho_dip_climb(i) = 4.0_pReal*v_cl*stt%rho_dip(i,en) & / (d_hat-prm%d_caron(i)) @@ -787,14 +784,14 @@ module subroutine dislotwin_dependentState(T,ph,en) + 3.0_pReal*prm%b_tr*mu/(prm%L_tr*prm%b_tr) & + prm%h*prm%delta_G/(3.0_pReal*prm%b_tr) - dst%V_tw(:,en) = (PI/4.0_pReal)*prm%t_tw*dst%Lambda_tw(:,en)**2.0_pReal - dst%V_tr(:,en) = (PI/4.0_pReal)*prm%t_tr*dst%Lambda_tr(:,en)**2.0_pReal + dst%V_tw(:,en) = (PI/4.0_pReal)*prm%t_tw*dst%Lambda_tw(:,en)**2 + dst%V_tr(:,en) = (PI/4.0_pReal)*prm%t_tr*dst%Lambda_tr(:,en)**2 - x0 = mu*prm%b_tw**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu) ! ToDo: In the paper, this is the Burgers vector for slip + x0 = mu*prm%b_tw**2/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu) ! ToDo: In the paper, this is the Burgers vector for slip dst%tau_r_tw(:,en) = mu*prm%b_tw/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(pi/3.0_pReal)/x0) - x0 = mu*prm%b_tr**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu) ! ToDo: In the paper, this is the Burgers vector for slip + x0 = mu*prm%b_tr**2/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu) ! ToDo: In the paper, this is the Burgers vector for slip dst%tau_r_tr(:,en) = mu*prm%b_tr/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tr)+cos(pi/3.0_pReal)/x0) end associate @@ -907,7 +904,7 @@ pure subroutine kinetics_sl(Mp,T,ph,en, & significantStress: where(tau_eff > tol_math_check) stressRatio = tau_eff/prm%tau_0 StressRatio_p = stressRatio** prm%p - Q_kB_T = prm%Q_sl/(kB*T) + Q_kB_T = prm%Q_sl/(K_B*T) v_wait_inverse = exp(Q_kB_T*(1.0_pReal-StressRatio_p)** prm%q) & / prm%v_0 v_run_inverse = prm%B/(tau_eff*prm%b_sl) @@ -920,7 +917,7 @@ pure subroutine kinetics_sl(Mp,T,ph,en, & / prm%tau_0 dV_run_inverse_dTau = -1.0_pReal * v_run_inverse/tau_eff dV_dTau = -1.0_pReal * (dV_wait_inverse_dTau+dV_run_inverse_dTau) & - / (v_wait_inverse+v_run_inverse)**2.0_pReal + / (v_wait_inverse+v_run_inverse)**2 ddot_gamma_dtau = dV_dTau*stt%rho_mob(:,en)*prm%b_sl else where significantStress dot_gamma_sl = 0.0_pReal @@ -980,7 +977,7 @@ pure subroutine kinetics_tw(Mp,T,dot_gamma_sl,ph,en,& Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+& abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/& (prm%L_tw*prm%b_sl(i))*& - (1.0_pReal-exp(-prm%V_cs/(kB*T)*(dst%tau_r_tw(i,en)-tau(i)))) + (1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tw(i,en)-tau(i)))) else Ndot0=0.0_pReal end if @@ -1049,7 +1046,7 @@ pure subroutine kinetics_tr(Mp,T,dot_gamma_sl,ph,en,& Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+& abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/& (prm%L_tr*prm%b_sl(i))*& - (1.0_pReal-exp(-prm%V_cs/(kB*T)*(dst%tau_r_tr(i,en)-tau(i)))) + (1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tr(i,en)-tau(i)))) else Ndot0=0.0_pReal end if diff --git a/src/phase_mechanical_plastic_nonlocal.f90 b/src/phase_mechanical_plastic_nonlocal.f90 index f53a16042..6bd648eaa 100644 --- a/src/phase_mechanical_plastic_nonlocal.f90 +++ b/src/phase_mechanical_plastic_nonlocal.f90 @@ -19,9 +19,6 @@ submodule(phase:plastic) nonlocal type(tGeometry), dimension(:), allocatable :: geom - real(pReal), parameter :: & - kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin - ! storage order of dislocation types integer, dimension(*), parameter :: & sgl = [1,2,3,4,5,6,7,8] !< signed (single) @@ -623,7 +620,7 @@ module subroutine nonlocal_dependentState(ph, en, ip, el) * spread(( 1.0_pReal - prm%f_F & + prm%f_F & * log(0.35_pReal * prm%b_sl * sqrt(max(stt%rho_forest(:,en),prm%rho_significant))) & - / log(0.35_pReal * prm%b_sl * 1e6_pReal))** 2.0_pReal,2,prm%sum_N_sl) + / log(0.35_pReal * prm%b_sl * 1e6_pReal))**2,2,prm%sum_N_sl) else myInteractionMatrix = prm%h_sl_sl end if @@ -649,7 +646,7 @@ module subroutine nonlocal_dependentState(ph, en, ip, el) rhoExcess(1,:) = rho_edg_delta rhoExcess(2,:) = rho_scr_delta - FVsize = geom(ph)%V_0(en) ** (1.0_pReal/3.0_pReal) + FVsize = geom(ph)%V_0(en)**(1.0_pReal/3.0_pReal) !* loop through my neighborhood and get the connection vectors (in lattice frame) and the excess densities @@ -1094,9 +1091,9 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, & ! thermally activated annihilation of edge dipoles by climb rhoDotThermalAnnihilation = 0.0_pReal - D_SD = prm%D_0 * exp(-prm%Q_cl / (kB * Temperature)) ! eq. 3.53 + D_SD = prm%D_0 * exp(-prm%Q_cl / (K_B * Temperature)) ! eq. 3.53 v_climb = D_SD * mu * prm%V_at & - / (PI * (1.0_pReal-nu) * (dUpper(:,1) + dLower(:,1)) * kB * Temperature) ! eq. 3.54 + / (PI * (1.0_pReal-nu) * (dUpper(:,1) + dLower(:,1)) * K_B * Temperature) ! eq. 3.54 forall (s = 1:prm%sum_N_sl, dUpper(s,1) > dLower(s,1)) & rhoDotThermalAnnihilation(s,9) = max(- 4.0_pReal * rhoDip(s,1) * v_climb(s) / (dUpper(s,1) - dLower(s,1)), & - rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) & @@ -1307,10 +1304,10 @@ function rhoDotFlux(timestep,ph,en,ip,el) * math_inner(m(1:3,s,t), normal_neighbor2me) * area ! positive line length that wants to enter through this interface where (compatibility(c,:,s,n,ip,el) > 0.0_pReal) & rhoDotFlux(:,t) = rhoDotFlux(1:ns,t) & - + lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2.0_pReal ! transferring to equally signed mobile dislocation type + + lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2 ! transferring to equally signed mobile dislocation type where (compatibility(c,:,s,n,ip,el) < 0.0_pReal) & rhoDotFlux(:,topp) = rhoDotFlux(:,topp) & - + lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2.0_pReal ! transferring to opposite signed mobile dislocation type + + lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2 ! transferring to opposite signed mobile dislocation type end if end do @@ -1339,7 +1336,7 @@ function rhoDotFlux(timestep,ph,en,ip,el) c = (t + 1) / 2 if (v0(s,t) * math_inner(m(1:3,s,t), normal_me2neighbor) > 0.0_pReal ) then ! flux from en to my neighbor == leaving flux for en (might also be a pure flux from my mobile density to dead density if interface not at all transmissive) if (v0(s,t) * neighbor_v0(s,t) >= 0.0_pReal) then ! no sign change in flux density - transmissivity = sum(compatibility(c,:,s,n,ip,el)**2.0_pReal) ! overall transmissivity from this slip system to my neighbor + transmissivity = sum(compatibility(c,:,s,n,ip,el)**2) ! overall transmissivity from this slip system to my neighbor else ! sign change in flux density means sign change in stress which does not allow for dislocations to arive at the neighbor transmissivity = 0.0_pReal end if @@ -1666,14 +1663,14 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, T, !* Peierls contribution tauEff = max(0.0_pReal, abs(tauNS(s)) - tauThreshold(s)) lambda_P = prm%b_sl(s) - activationVolume_P = prm%w *prm%b_sl(s)**3.0_pReal + activationVolume_P = prm%w *prm%b_sl(s)**3 criticalStress_P = prm%peierlsStress(s,c) activationEnergy_P = criticalStress_P * activationVolume_P tauRel_P = min(1.0_pReal, tauEff / criticalStress_P) tPeierls = 1.0_pReal / prm%nu_a & - * exp(activationEnergy_P / (kB * T) & + * exp(activationEnergy_P / (K_B * T) & * (1.0_pReal - tauRel_P**prm%p)**prm%q) - dtPeierls_dtau = merge(tPeierls * prm%p * prm%q * activationVolume_P / (kB * T) & + dtPeierls_dtau = merge(tPeierls * prm%p * prm%q * activationVolume_P / (K_B * T) & * (1.0_pReal - tauRel_P**prm%p)**(prm%q-1.0_pReal) * tauRel_P**(prm%p-1.0_pReal), & 0.0_pReal, & tauEff < criticalStress_P) @@ -1681,12 +1678,12 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, T, ! Contribution from solid solution strengthening tauEff = abs(tau(s)) - tauThreshold(s) lambda_S = prm%b_sl(s) / sqrt(prm%c_sol) - activationVolume_S = prm%f_sol * prm%b_sl(s)**3.0_pReal / sqrt(prm%c_sol) + activationVolume_S = prm%f_sol * prm%b_sl(s)**3 / sqrt(prm%c_sol) criticalStress_S = prm%Q_sol / activationVolume_S tauRel_S = min(1.0_pReal, tauEff / criticalStress_S) tSolidSolution = 1.0_pReal / prm%nu_a & - * exp(prm%Q_sol / (kB * T)* (1.0_pReal - tauRel_S**prm%p)**prm%q) - dtSolidSolution_dtau = merge(tSolidSolution * prm%p * prm%q * activationVolume_S / (kB * T) & + * exp(prm%Q_sol / (K_B * T)* (1.0_pReal - tauRel_S**prm%p)**prm%q) + dtSolidSolution_dtau = merge(tSolidSolution * prm%p * prm%q * activationVolume_S / (K_B * T) & * (1.0_pReal - tauRel_S**prm%p)**(prm%q-1.0_pReal)* tauRel_S**(prm%p-1.0_pReal), & 0.0_pReal, & tauEff < criticalStress_S) @@ -1697,8 +1694,8 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, T, v(s) = sign(1.0_pReal,tau(s)) & / (tPeierls / lambda_P + tSolidSolution / lambda_S + prm%B /(prm%b_sl(s) * tauEff)) - dv_dtau(s) = v(s)**2.0_pReal * (dtSolidSolution_dtau / lambda_S + prm%B / (prm%b_sl(s) * tauEff**2.0_pReal)) - dv_dtauNS(s) = v(s)**2.0_pReal * dtPeierls_dtau / lambda_P + dv_dtau(s) = v(s)**2 * (dtSolidSolution_dtau / lambda_S + prm%B / (prm%b_sl(s) * tauEff**2)) + dv_dtauNS(s) = v(s)**2 * dtPeierls_dtau / lambda_P end if end do diff --git a/src/rotations.f90 b/src/rotations.f90 index e73fb2782..97e8104d5 100644 --- a/src/rotations.f90 +++ b/src/rotations.f90 @@ -75,6 +75,7 @@ module rotations procedure, public :: rotVector procedure, public :: rotTensor2 procedure, public :: rotTensor4 + procedure, public :: rotStiffness procedure, public :: misorientation procedure, public :: standardize end type rotation @@ -339,8 +340,7 @@ end function rotTensor2 !--------------------------------------------------------------------------------------------------- -!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH -!> @brief rotate a rank-4 tensor passively (default) or actively +!> @brief Rotate a rank-4 tensor passively (default) or actively. !> @details: rotation is based on rotation matrix !! ToDo: Need to check active/passive !!! !--------------------------------------------------------------------------------------------------- @@ -354,6 +354,7 @@ pure function rotTensor4(self,T,active) result(tRot) real(pReal), dimension(3,3) :: R integer :: i,j,k,l,m,n,o,p + if (present(active)) then R = merge(transpose(self%asMatrix()),self%asMatrix(),active) else @@ -371,7 +372,47 @@ end function rotTensor4 !--------------------------------------------------------------------------------------------------- -!> @brief misorientation +!> @brief Rotate a rank-4 tensor in Voigt 6x6 notation passively (default) or actively. +!> @details: https://scicomp.stackexchange.com/questions/35600 +!! ToDo: Need to check active/passive !!! +!--------------------------------------------------------------------------------------------------- +pure function rotStiffness(self,C,active) result(cRot) + + real(pReal), dimension(6,6) :: cRot + class(rotation), intent(in) :: self + real(pReal), intent(in), dimension(6,6) :: C + logical, intent(in), optional :: active + + real(pReal), dimension(3,3) :: R + real(pReal), dimension(6,6) :: M + + + if (present(active)) then + R = merge(transpose(self%asMatrix()),self%asMatrix(),active) + else + R = self%asMatrix() + endif + + M = reshape([R(1,1)**2.0_pReal, R(2,1)**2.0_pReal, R(3,1)**2.0_pReal, & + R(2,1)*R(3,1), R(1,1)*R(3,1), R(1,1)*R(2,1), & + R(1,2)**2.0_pReal, R(2,2)**2.0_pReal, R(3,2)**2.0_pReal, & + R(2,2)*R(3,2), R(1,2)*R(3,2), R(1,2)*R(2,2), & + R(1,3)**2.0_pReal, R(2,3)**2.0_pReal, R(3,3)**2.0_pReal, & + R(2,3)*R(3,3), R(1,3)*R(3,3), R(1,3)*R(2,3), & + 2.0_pReal*R(1,2)*R(1,3), 2.0_pReal*R(2,2)*R(2,3), 2.0_pReal*R(3,2)*R(3,3), & + R(2,2)*R(3,3)+R(2,3)*R(3,2), R(1,2)*R(3,3)+R(1,3)*R(3,2), R(1,2)*R(2,3)+R(1,3)*R(2,2), & + 2.0_pReal*R(1,3)*R(1,1), 2.0_pReal*R(2,3)*R(2,1), 2.0_pReal*R(3,3)*R(3,1), & + R(2,3)*R(3,1)+R(2,1)*R(3,3), R(1,3)*R(3,1)+R(1,1)*R(3,3), R(1,3)*R(2,1)+R(1,1)*R(2,3), & + 2.0_pReal*R(1,1)*R(1,2), 2.0_pReal*R(2,1)*R(2,2), 2.0_pReal*R(3,1)*R(3,2), & + R(2,1)*R(3,2)+R(2,2)*R(3,1), R(1,1)*R(3,2)+R(1,2)*R(3,1), R(1,1)*R(2,2)+R(1,2)*R(2,1)],[6,6]) + + cRot = matmul(M,matmul(C,transpose(M))) + +end function rotStiffness + + +!--------------------------------------------------------------------------------------------------- +!> @brief Misorientation. !--------------------------------------------------------------------------------------------------- pure elemental function misorientation(self,other) @@ -386,7 +427,7 @@ end function misorientation !--------------------------------------------------------------------------------------------------- !> @author Marc De Graef, Carnegie Mellon University -!> @brief convert unit quaternion to rotation matrix +!> @brief Convert unit quaternion to rotation matrix. !--------------------------------------------------------------------------------------------------- pure function qu2om(qu) result(om) @@ -395,8 +436,8 @@ pure function qu2om(qu) result(om) real(pReal) :: qq - qq = qu(1)**2-sum(qu(2:4)**2) + qq = qu(1)**2-sum(qu(2:4)**2) om(1,1) = qq+2.0_pReal*qu(2)**2 om(2,2) = qq+2.0_pReal*qu(3)**2 @@ -416,7 +457,7 @@ end function qu2om !--------------------------------------------------------------------------------------------------- !> @author Marc De Graef, Carnegie Mellon University -!> @brief convert unit quaternion to Euler angles +!> @brief Convert unit quaternion to Euler angles. !--------------------------------------------------------------------------------------------------- pure function qu2eu(qu) result(eu) @@ -425,6 +466,7 @@ pure function qu2eu(qu) result(eu) real(pReal) :: q12, q03, chi + q03 = qu(1)**2+qu(4)**2 q12 = qu(2)**2+qu(3)**2 chi = sqrt(q03*q12) @@ -578,7 +620,7 @@ pure function om2eu(om) result(eu) real(pReal) :: zeta if (dNeq(abs(om(3,3)),1.0_pReal,1.e-8_pReal)) then - zeta = 1.0_pReal/sqrt(math_clip(1.0_pReal-om(3,3)**2.0_pReal,1e-64_pReal,1.0_pReal)) + zeta = 1.0_pReal/sqrt(math_clip(1.0_pReal-om(3,3)**2,1e-64_pReal,1.0_pReal)) eu = [atan2(om(3,1)*zeta,-om(3,2)*zeta), & acos(math_clip(om(3,3),-1.0_pReal,1.0_pReal)), & atan2(om(1,3)*zeta, om(2,3)*zeta)] @@ -1099,7 +1141,7 @@ pure function ho2ax(ho) result(ax) +0.000003953714684212874_pReal, -0.00000036555001439719544_pReal ] ! normalize h and store the magnitude - hmag_squared = sum(ho**2.0_pReal) + hmag_squared = sum(ho**2) if (dEq0(hmag_squared)) then ax = [ 0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal ] else @@ -1379,6 +1421,7 @@ subroutine selfTest() real(pReal), dimension(3) :: x, eu, ho, v3 real(pReal), dimension(3,3) :: om, t33 real(pReal), dimension(3,3,3,3) :: t3333 + real(pReal), dimension(6,6) :: C real :: A,B integer :: i @@ -1412,6 +1455,7 @@ subroutine selfTest() if(qu(1)<0.0_pReal) qu = qu * (-1.0_pReal) endif + if(.not. quaternion_equal(om2qu(qu2om(qu)),qu)) error stop 'om2qu/qu2om' if(.not. quaternion_equal(eu2qu(qu2eu(qu)),qu)) error stop 'eu2qu/qu2eu' if(.not. quaternion_equal(ax2qu(qu2ax(qu)),qu)) error stop 'ax2qu/qu2ax' @@ -1447,20 +1491,25 @@ subroutine selfTest() call R%fromMatrix(om) call random_number(v3) - if(all(dNeq(R%rotVector(R%rotVector(v3),active=.true.),v3,1.0e-12_pReal))) & + if (any(dNeq(R%rotVector(R%rotVector(v3),active=.true.),v3,1.0e-12_pReal))) & error stop 'rotVector' call random_number(t33) - if(all(dNeq(R%rotTensor2(R%rotTensor2(t33),active=.true.),t33,1.0e-12_pReal))) & + if (any(dNeq(R%rotTensor2(R%rotTensor2(t33),active=.true.),t33,1.0e-12_pReal))) & error stop 'rotTensor2' call random_number(t3333) - if(all(dNeq(R%rotTensor4(R%rotTensor4(t3333),active=.true.),t3333,1.0e-12_pReal))) & + if (any(dNeq(R%rotTensor4(R%rotTensor4(t3333),active=.true.),t3333,1.0e-12_pReal))) & error stop 'rotTensor4' + call random_number(C) + C = C+transpose(C) + if (any(dNeq(R%rotStiffness(C),math_3333toVoigt66(R%rotate(math_Voigt66to3333(C))),1.0e-12_pReal))) & + error stop 'rotStiffness' + call R%fromQuaternion(qu * (1.0_pReal + merge(+5.e-9_pReal,-5.e-9_pReal, mod(i,2) == 0))) ! allow reasonable tolerance for ASCII/YAML - enddo + end do contains