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Compute properties per phase in PyCalphad from the result of equilibrium
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| # coding: utf-8 | |
| import matplotlib.pyplot as plt | |
| import numpy as np | |
| from pycalphad import Database, calculate, equilibrium, variables as v | |
| import pycalphad | |
| dbf = Database('Al-Mg_Zhong.tdb') | |
| comps = ['AL', 'MG', 'VA'] | |
| phases = pycalphad.core.utils.filter_phases(dbf, pycalphad.core.utils.unpack_components(dbf, comps), candidate_phases=None) | |
| mg_composition = 0.08 # mole fraction | |
| # Compute equilibrium as normal | |
| eq = equilibrium(dbf, ['AL', 'MG', 'VA'], phases, {v.N: 1, v.P: 1e5, v.T: 880, v.X('MG'): mg_composition}) | |
| # Loop over N, P, T and compute the target property | |
| output = "HM" | |
| # Whatever per-phase output should have same dimension as NP | |
| output_phase = np.full_like(eq.NP.values, np.nan) | |
| it = np.nditer(output_phase, flags=['multi_index']) | |
| while not it.finished: | |
| # Assumes coordinates for the NP data variable are (N, P, T, ...) | |
| N = float(eq["N"][it.multi_index[0]]) | |
| P = float(eq["P"][it.multi_index[1]]) | |
| T = float(eq["T"][it.multi_index[2]]) | |
| phase_name = str(eq.Phase.values[it.multi_index]) | |
| # assumes internal_dof is the last dimension | |
| eq_sitefracs = np.atleast_2d(eq.Y.values[it.multi_index +np.index_exp[:]]) | |
| dof = len(np.nonzero(~np.isnan(eq_sitefracs))[1]) | |
| if phase_name != '': | |
| cr = calculate(dbf, ["AL", "MG", "VA"], phase_name, N=N, P=P, T=T, points=eq_sitefracs[:, :dof], output=output) | |
| output_phase[it.multi_index] = cr[output].values.squeeze() | |
| it.iternext() | |
| eq[f"{output}_phase"] = (eq.NP.dims, output_phase) # again, using same dimension as NP | |
| print(eq) |
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