keep data close to where it is used
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Martin Diehl
parent
212a4ed63c
commit
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@ -172,6 +172,8 @@ class Crystal():
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"""
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Corners of the standard triangle.
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Notes
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-----
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Not yet defined for monoclinic.
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@ -322,70 +324,6 @@ class Crystal():
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def kinematics(self,mode):
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master = self._kinematics[self.lattice][mode]
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if self.lattice == 'hP':
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return {'direction':util.Bravais_to_Miller(uvtw=master[:,0:4]),
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'plane': util.Bravais_to_Miller(hkil=master[:,4:8])}
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else:
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return {'direction':master[:,0:3],
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'plane': master[:,3:6]}
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def relation_operations(self,model):
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"""
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Crystallographic orientation relationships for phase transformations.
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Parameters
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----------
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model : str
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Name of orientation relationship.
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Returns
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-------
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operations : (string, damask.Rotation)
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Rotations characterizing the orientation relationship.
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References
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----------
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S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013
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https://doi.org/10.1016/j.jallcom.2012.02.004
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K. Kitahara et al., Acta Materialia 54(5):1279-1288, 2006
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https://doi.org/10.1016/j.actamat.2005.11.001
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Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
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https://doi.org/10.1107/S0021889805038276
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H. Kitahara et al., Materials Characterization 54(4-5):378-386, 2005
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https://doi.org/10.1016/j.matchar.2004.12.015
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Y. He et al., Acta Materialia 53(4):1179-1190, 2005
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https://doi.org/10.1016/j.actamat.2004.11.021
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"""
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if model not in self.orientation_relationships:
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raise KeyError(f'unknown orientation relationship "{model}"')
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r = self.orientation_relationships[model]
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sl = self.lattice
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ol = (set(r)-{sl}).pop()
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m = r[sl]
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o = r[ol]
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p_,_p = np.zeros(m.shape[:-1]+(3,)),np.zeros(o.shape[:-1]+(3,))
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p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else util.Bravais_to_Miller(uvtw=m[...,0,0:4])
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p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else util.Bravais_to_Miller(hkil=m[...,1,0:4])
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_p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else util.Bravais_to_Miller(uvtw=o[...,0,0:4])
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_p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else util.Bravais_to_Miller(hkil=o[...,1,0:4])
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return (ol,Rotation.from_parallel(p_,_p))
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@property
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def orientation_relationships(self):
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return {k:v for k,v in self._orientation_relationships.items() if self.lattice in v}
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_kinematics = {
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'cF': {
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'slip' : np.array([
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@ -407,7 +345,7 @@ class Crystal():
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[+1,+0,-1, +1,+0,+1],
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[+0,+1,+1, +0,+1,-1],
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[+0,+1,-1, +0,+1,+1],
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],'d'),
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],dtype=float),
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'twin' : np.array([
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[-2, 1, 1, 1, 1, 1],
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[ 1,-2, 1, 1, 1, 1],
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@ -473,7 +411,7 @@ class Crystal():
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[+1,+1,+1, -3,+2,+1],
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[+1,+1,-1, +3,-2,+1],
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[+1,-1,+1, +3,+2,-1],
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],'d'),
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],dtype=float),
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'twin' : np.array([
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[-1, 1, 1, 2, 1, 1],
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[ 1, 1, 1, -2, 1, 1],
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@ -524,7 +462,7 @@ class Crystal():
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[+1,+1,-2,+3, -1,-1,+2,+2],
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[-1,+2,-1,+3, +1,-2,+1,+2],
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[-2,+1,+1,+3, +2,-1,-1,+2],
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],'d'),
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],dtype=float),
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'twin' : np.array([
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[-1, 0, 1, 1, 1, 0,-1, 2], # shear = (3-(c/a)^2)/(sqrt(3) c/a) <-10.1>{10.2}
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[ 0,-1, 1, 1, 0, 1,-1, 2],
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@ -553,8 +491,47 @@ class Crystal():
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],dtype=float),
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},
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}
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master = _kinematics[self.lattice][mode]
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if self.lattice == 'hP':
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return {'direction':util.Bravais_to_Miller(uvtw=master[:,0:4]),
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'plane': util.Bravais_to_Miller(hkil=master[:,4:8])}
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else:
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return {'direction':master[:,0:3],
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'plane': master[:,3:6]}
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def relation_operations(self,model):
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"""
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Crystallographic orientation relationships for phase transformations.
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Parameters
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----------
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model : str
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Name of orientation relationship.
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Returns
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-------
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operations : (string, damask.Rotation)
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Rotations characterizing the orientation relationship.
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References
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----------
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S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013
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https://doi.org/10.1016/j.jallcom.2012.02.004
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K. Kitahara et al., Acta Materialia 54(5):1279-1288, 2006
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https://doi.org/10.1016/j.actamat.2005.11.001
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Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
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https://doi.org/10.1107/S0021889805038276
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H. Kitahara et al., Materials Characterization 54(4-5):378-386, 2005
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https://doi.org/10.1016/j.matchar.2004.12.015
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Y. He et al., Acta Materialia 53(4):1179-1190, 2005
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https://doi.org/10.1016/j.actamat.2004.11.021
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"""
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_orientation_relationships = {
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'KS': {
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'cF' : np.array([
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@ -825,5 +802,20 @@ class Crystal():
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],dtype=float),
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},
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}
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orientation_relationships = {k:v for k,v in _orientation_relationships.items() if self.lattice in v}
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if model not in orientation_relationships:
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raise KeyError(f'unknown orientation relationship "{model}"')
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r = orientation_relationships[model]
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sl = self.lattice
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ol = (set(r)-{sl}).pop()
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m = r[sl]
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o = r[ol]
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p_,_p = np.zeros(m.shape[:-1]+(3,)),np.zeros(o.shape[:-1]+(3,))
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p_[...,0,:] = m[...,0,:] if m.shape[-1] == 3 else util.Bravais_to_Miller(uvtw=m[...,0,0:4])
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p_[...,1,:] = m[...,1,:] if m.shape[-1] == 3 else util.Bravais_to_Miller(hkil=m[...,1,0:4])
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_p[...,0,:] = o[...,0,:] if o.shape[-1] == 3 else util.Bravais_to_Miller(uvtw=o[...,0,0:4])
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_p[...,1,:] = o[...,1,:] if o.shape[-1] == 3 else util.Bravais_to_Miller(hkil=o[...,1,0:4])
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return (ol,Rotation.from_parallel(p_,_p))
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