def calculateEquilibria(self, gmStat, setverb, T, P, x0):
# setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(setverb)
# set pressure
oc.setPressure(P)
# set temperature
oc.setTemperature(T)
# set initial molar amounts
oc.setElementMolarAmounts(x0)
#Equilibrium
if gmStat == 'Off':
oc.calculateEquilibrium(gmstat.Off)
elif gmStat == 'On':
oc.calculateEquilibrium(gmstat.On)
else:
raise ValueError(
'No suitable parameter for gmstat found: Choose from On/Off')
self.gibbs = oc.getGibbsEnergy()
self.mu = oc.getChemicalPotentials()
self.cd = oc.getConstituentsDescription()
self.mass = oc.getScalarResult('B')
phasesAtEquilibrium = oc.getPhasesAtEquilibrium()
self.pec = phasesAtEquilibrium.getPhaseElementComposition()
self.pcc = phasesAtEquilibrium.getPhaseConstituentComposition()
self.ps = phasesAtEquilibrium.getPhaseSites()
self.ma = phasesAtEquilibrium.getPhaseMolarAmounts()
def eqfunc(self, x, calc_value):
# setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(self.setverb)
# set pressure
oc.setPressure(self.P)
# set temperature
oc.setTemperature(self.T)
# set initial molar amounts
oc.setElementMolarAmounts(x)
#Equilibrium
oc.calculateEquilibrium(gmstat.Off)
if calc_value == 'gibbs':
self.eq_val = oc.getGibbsEnergy()
elif calc_value == 'mu':
self.eq_val = oc.getChemicalPotentials()
elif calc_value == 'cd':
self.eq_val = oc.getConstituentsDescription()
elif calc_value == 'mass':
self.eq_val = oc.getScalarResult('B')
elif calc_value == 'pec':
self.eq_val = oc.getPhasesAtEquilibrium(
).getPhaseElementComposition()
elif calc_value == 'pcc':
self.eq_val = oc.getPhasesAtEquilibrium(
).getPhaseConstituentComposition()
elif calc_value == 'ps':
self.eq_val = oc.getPhasesAtEquilibrium().getPhaseSites()
elif calc_value == 'ma':
self.eq_val = oc.getPhasesAtEquilibrium().getPhaseMolarAmounts()
return self.eq_val
def eqfunc(self, x):
"""Calculate Phase Equilibrium"""
# setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(self.setverb)
# tdb filepath
tdbFile=self.pathname+self.db
#print(tdbFile)
# reading tdb
oc.readtdb(tdbFile,self.comps)
oc.setPhasesStatus((self.phasename[0],self.phasename[1]),phStat.Entered)
#Equilibrium
variable = oc.setElementMolarAmounts(self.x)+ [oc.setTemperature(self.T), oc.setPressure(self.P)]
xs = [v.X(each) for each in self.comps if each != "VA"]
xxs = [xs[i] for i in range(1, len(xs))]
xxxs = xxs + [v.T, v.P]
var = {xxxs[i]: variable[i] for i in range(len(variable))}
eq_result = oc.calculateEquilibrium(self.db, self.comps, self.phasename, var)
return eq_result
def __init__(self, T, P, phasenames, verbosity=False, enforceGridMinimizerForLocalEq=False):
if (self.__db==None):
raise RuntimeError('database has not been set, class method initOC should be called first')
self.__T = T
self.__P = P
if (type(phasenames) is list):
self.__phasenames = phasenames
else:
self.__phasenames = [phasenames]
# see in which case we are: global or local equilibrium
if (len(self.__phasenames)==2):
self.__gridMinimizerStatus = gmStat.On
elif(len(self.__phasenames)==1):
if (enforceGridMinimizerForLocalEq):
self.__gridMinimizerStatus = gmStat.On
else:
self.__gridMinimizerStatus = gmStat.Off
else:
raise ValueError('invalid number of phases provided (should be one or two)')
# set verbosity
oc.setVerbosity(verbosity)
self.__eq_val = None
import os
import pyOC
import numpy as np
import matplotlib.pyplot as plt
from pyOC import opencalphad as oc
from pyOC import PhaseStatus as phStat
from pyOC import GridMinimizerStatus as gmStat
import math
######
# An example of Interfacil energy calculation
######
# oc setup
## setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(False)
## tdb filepath
tdbFile = os.environ.get('OCDATA') + '/feouzr.tdb'
## reading tdb
elems = ('O', 'U', 'ZR')
oc.readtdb(tdbFile, elems)
## suspend all phases except the liquid one
oc.setPhasesStatus(('*', ), phStat.Suspended)
oc.setPhasesStatus(('LIQUID', ), phStat.Entered)
## set pressure
oc.setPressure(1E5)
# mass density laws (from Barrachin2004)
coriumMassDensityLaws = {
'U1':
lambda T: 17270.0 - 1.358 * (T - 1408),
Returns:
-----------
Components：list of str - Given components.
Temperature: float - Given temperature.
Initial_Alloy_Composition: list - Given initial alloy composition.
Interfacial_Composition: list - Interfacial composition of the grid minimization.
Partial_Interfacial_Energies: list - Partial interfacial energies of components.
Interfacial_Energy: float - Requested interfacial energies.
Return type: xarray Dataset
"""
# oc setup
## setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(True)
## tdb filepath
tdbFile = os.environ.get('OCDATA') + '/feouzr.tdb'
#reading tdb
elems = ('O', 'U', 'ZR')
oc.readtdb(tdbFile, elems)
## suspend all phases except the liquid one
##oc.setPhasesStatus(('C1_FCC',),phStat.Suspended)
oc.setPhasesStatus(('LIQUID', 'C1_FCC'), phStat.Entered)
## set pressure
oc.setPressure(1E5)
# mass density laws (from Barrachin2004)
coriumMassDensityLaws = {
'U1':
lambda T: 17270.0 - 1.358 * (T - 1408),