def explore_orientations():
from cemc.tools import StrainEnergy
from matplotlib import pyplot as plt
mu = 0.27155342515650893
C_al = C_al = np.array([[0.62639459, 0.41086487, 0.41086487, 0, 0, 0],
[0.41086487, 0.62639459, 0.41086487, 0, 0, 0],
[0.41086487, 0.41086487, 0.62639459, 0, 0, 0],
[0, 0, 0, 0.42750351, 0, 0],
[0, 0, 0, 0, 0.42750351, 0],
[0, 0, 0, 0, 0, 0.42750351]])
C_al = np.loadtxt("data/C_al.csv", delimiter=",")
C_mgsi = np.loadtxt("data/C_MgSi100_225.csv", delimiter=",")
misfit = np.array([[0.0440222, 0.00029263, 0.0008603],
[0.00029263, -0.0281846, 0.00029263],
[0.0008603, 0.00029263, 0.0440222]])
strain_eng = StrainEnergy(poisson=mu, misfit=misfit)
ellipsoid = {
"aspect": [10.0, 1.0, 1.0],
"C_prec": C_mgsi
#"scale_factor": 0.8
}
res = strain_eng.explore_orientations(
ellipsoid,
C_al,
step=5,
phi_ax="z",
fname="data/mgsi100_orientation_needle_iso.csv")
strain_eng.plot_explore_result(res)
plt.show()
def explore_orientations():
from cemc.tools import StrainEnergy
from matplotlib import pyplot as plt
mu = 0.27155342515650893
C_al = np.loadtxt("data/C_al.csv", delimiter=",")
C_mgsi = np.loadtxt("data/C_beta_eye.csv", delimiter=",")
misfit = np.array([[ 6.31232839e-02, 2.96796703e-07, 0.00000000e+00],
[ 2.96796703e-07, 6.31232839e-02, 0.00000000e+00],
[ 0.00000000e+00, 0.00000000e+00, -6.80589135e-05]])
strain_eng = StrainEnergy(poisson=mu, misfit=misfit)
ellipsoid = {
"aspect": [10000.0, 1.0, 1.0],
"C_prec": C_mgsi
#"scale_factor": 0.8
}
res = strain_eng.explore_orientations(
ellipsoid, C_al, step=5, phi_ax="z")
strain_eng.plot_explore_result(res)
plt.show()
print("Bulk modulus: {} GPa".format(B))
print("Shear modulus: {} GPa".format(G))
print("Poisson ratio: {}".format(mu))
print("Young's modulus {} GPa".format(E))
eigenstrain_princ = [-0.06497269, -0.06497269, 0.09606948, 0.0, 0.0, 0.0]
#eigenstrain_princ = [-0.06497269, -0.06497269, 0.04, 0.0, 0.0, 0.0]
eigenstrain = [
-0.01129197, -0.01129197, -0.01129197, 0.05368072, 0.05368072,
0.05368072
]
strain_eng = StrainEnergy(poisson=mu, eigenstrain=eigenstrain)
ellipsoid = {"aspect": [1000.0, 1.0, 1.0], "scale_factor": 0.83}
# strain_eng.explore_aspect_ratios(0.83, C)
res = strain_eng.explore_orientations(ellipsoid, C, step=5)
# opt_res = strain_eng.optimize_rotation(ellipsoid, C, res[0]["rot_seq"])
# strain_eng.show_ellipsoid(ellipsoid, res[0]["rot_seq"])
strain_eng.plot_explore_result(res)
# print(opt_res)
# fig = strain_eng.plot(0.83, C, rot_seq=res[0]["rot_seq"])
# fig = strain_eng.plot(0.83, C, rot_seq=res[0]["rot_seq"], latex=True)
plt.show()
elif eigenstrain:
ref_atoms = bulk("Al")
ref_atoms *= (2, 2, 2)
ref_cell = ref_atoms.get_cell().T
strained_cell = atoms.get_cell().T
princ_strain = ElasticConstants.get_strain(ref_cell,
strained_cell,
principal=False)