prepare the libraries for ploting



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# http://matplotlib.org/
import matplotlib.pyplot as plt
from matplotlib import ticker
%matplotlib inline



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import numpy as np

import OC python interface



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from libocpy import *

initiate OC



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tqini()

read the database with selected element(s)



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tqrpfil('FENI.TDB',('FE','NI'))

DEMO: the name of all the loaded elements



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element_name = tqgcom()
print "element name:  ",element_name

DEMO: number of phases



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number_phase = tqgnp()
print "# of phases:   ",number_phase

DEMO: name of the phases



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phase_name = tqgpn()
print "phase name:  ",phase_name

DEMO: phase index



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phase_index = tqgpi('liq')
print "phase index:  ",phase_index

DEMO: change phase status



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tqphsts("*","SUS",0.)
tqphsts("FCC","ENT",1.)

setup conditions



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tqsetc('N',0,1.)
tqsetc('P',0,1E5)
tqsetc('T',0,300.)

tqsetc('X','NI',0.1)

DEMO: equalibrium calculation



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tqce()

DEMO: get results from calculation -- molar free energy



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GM = tqgetv('NP','FCC','NA')
print GM

load data calculated using Thermocalc



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tc_fcc = np.loadtxt('tc/fcc_2ph.dat')  # A1 + A1#2
tc_bcc = np.loadtxt('tc/bcc.dat')
tc_liq = np.loadtxt('tc/liq.dat')

step calculation



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import numpy as np

T = np.linspace(300,1500,100)



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tqphsts("*","SUS",0.)
tqphsts("FCC","ENT",1.)

GM_FCC = []
for i in range(len(T)):
    tqsetc('T',0,T[i])
    tqce()
    
    GM_FCC.append(tqgetv('GM','*','NA'))



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tqphsts("*","SUS",0.)
tqphsts("BCC","ENT",1.)

GM_BCC = []
for i in range(len(T)):
    tqsetc('T',0,T[i])
    tqce()
    
    GM_BCC.append(tqgetv('GM','BCC','NA'))



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tqphsts("*","SUS",0.)
tqphsts("LIQ","ENT",1.)

GM_LIQ = []   
for i in range(len(T)):
    tqsetc('T',0,T[i])
    tqce()
    
    GM_LIQ.append(tqgetv('GM','LIQ','NA'))

plot



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fig, ax = plt.subplots(figsize=(12, 9))
ax.plot(T,GM_FCC,c='k',lw=3,zorder=5)
ax.plot(tc_fcc[:,0],tc_fcc[:,1],'o',markersize=10,c='y',markevery=5)    # A1 + A1#2


ax.plot(T,GM_BCC,c='k',lw=3,zorder=5)
ax.plot(tc_bcc[:,0],tc_bcc[:,1],'o',markersize=10,c='b',markevery=5)
ax.plot(T,GM_LIQ,c='k',lw=3,zorder=5)
ax.plot(tc_liq[:,0],tc_liq[:,1],'o',markersize=10,c='r',markevery=5)


plt.show()

PyCALPHAD



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from pycalphad import calculate, equilibrium, Database, binplot
import pycalphad.variables as v

db_ = Database('FENI_pc.TDB')
my_phases_ = ['LIQUID','FCC_A1','BCC_A2']



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pyceq_fcc = equilibrium(db_, ['FE', 'NI', 'VA'], 'FCC_A1', {v.X('NI'): 0.1, v.T: (300, 1500, 30), v.P: 100000})



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fig, ax = plt.subplots(figsize=(12, 9))
ax.plot(T,GM_FCC,c='k',lw=3,zorder=5)
ax.plot(tc_fcc[:,0],tc_fcc[:,1],'o',markersize=10,c='y',markevery=5)    # A1 + A1#2
ax.plot(pyceq_fcc['T'],pyceq_fcc['GM'][0],'o',markersize=10,c='b')

plt.show()



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pyceq_bcc = equilibrium(db_, ['FE', 'NI', 'VA'], 'BCC_A2', {v.X('NI'): 0.1, v.T: (300, 1500, 30), v.P: 100000})

fig, ax = plt.subplots(figsize=(12, 9))
ax.plot(T,GM_BCC,c='k',lw=3,zorder=5)
ax.plot(tc_bcc[:,0],tc_bcc[:,1],'o',markersize=10,c='y',markevery=5)
ax.plot(pyceq_bcc['T'],pyceq_bcc['GM'][0],'o',markersize=10,c='b')

plt.show()



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pyceq_liq = equilibrium(db_, ['FE', 'NI', 'VA'], 'LIQUID', {v.X('NI'): 0.1, v.T: (300, 1500, 30), v.P: 100000})

fig, ax = plt.subplots(figsize=(12, 9))
ax.plot(T,GM_LIQ,c='k',lw=3,zorder=5)
ax.plot(tc_liq[:,0],tc_liq[:,1],'o',markersize=10,c='y',markevery=5)
ax.plot(pyceq_liq['T'],pyceq_liq['GM'][0],'o',markersize=10,c='b')

plt.show()

reset error



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tqrseterr()



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