Data for Individual Compounds

You can use data about individual components in the POP file. Such data includes activity, heat capacity, heat content, entropy, Gibbs energy of phase transformations, heat of transition, and heat of melting.

Example ED_EXP commands

Carbon activity data in the fcc phase

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE FCC_A1=FIX 1

CHANGE_STATUS PHASE GRAPHITE=D

SET_REFERENCE_STATE C GRAPHITE,,,,

SET_CONDITION P=101325 T=1273 X(MN)=0.03

SET_CONDITION X(C)=0.03

EXPERIMENT ACR(C)=0.29:5%

Ln(activity coefficient for O)

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE IONIC_LIQ=FIX 1

CHANGE_STATUS PHASE GAS=D

SET_CONDITION X(O)=0.02 T=1523 P=101325

SET_REFERENCE_STATE O GAS,,,,

ENTER_SYMBOL FUNCTION LNFO=LOG(ACR(O)/X(O));

EXPERIMENT LNFO=-1.5:0.01

Entropy at 298.15 K of Cu2O

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE CU2O=FIX 1

CHANGE_STATUS PHASE CUO=FIX 0

SET_CONDITION P=101325 T=298.15

EXPERIMENT S=92.36:1

Gibbs energy of formation of NiAl2O4

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE SPINEL=ENT 1

CHANGE_STATUS PHASE FCC O2GAS=DORM

SET_REFERENCE_STATE NI FCC,,,,

SET_REFERENCE_STATE AL FCC,,,,

SET_REFERENCE_STATE O O2GAS,,,,

SET_CONDITION P=101325 T=1000 N(NI)=1 N(AL)=2

SET_CONDITION N(O)=4

EXPERIMENT GM=-298911:5%

Heat capacity of MgFe2O4

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE SPINEL=ENT 1

SET_CONDITION P=101325 N(FE)=2 N(MG)=1 N(O)=4

SET_CONDITION T=800

ENTER_SYMBOL FUNCTION CP=H.T;

EXPERIMENT CP=207:5%

Heat content (H-H298) for MnFe2O4

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE SPINEL=ENT 1

SET_CONDITION P=101325 T=298.15 N(MN)=1 N(FE)=2

SET_CONDITION N(O)=4

ENTER_SYMBOL VAR H298=H;

ENTER_SYMBOL FUN HMNFE2O4=H-H298;

CREATE_NEW_EQUILIBRIUM 2 1

CHANGE_STATUS PHASE SPINEL=ENT 1

SET_CONDITION P=101325 N(MN)=1 N(FE)=2 N(O)=4

SET_CONDITION T=400

EXPERIMENT HMNFE2O4=16610:5%