Enthalpies of Formation and Enthalpies of Reactions

You can use calorimetric data for phase transformations in the POP file. This data could be the result of, for example, direct-reaction calorimetry, solution calorimetry or combustion calorimetry. Information about enthalpies of formation can also be derived from theoretical principles.

Example	ED_EXP commands
Enthalpy of melting of the eutectic in the Al2O3-ZrO2 binary (J/g)	CREATE_NEW_EQUILIBRIUM 1 1 CHANGE_STATUS PHASE CORUNDUM ZRO2_TETR=FIX 0 CHANGE_STATUS PHASE IONIC_LIQ=ENT 1 SET_CONDITION P=101325 N=1 LNAC(O)=-80 SET_REFERENCE_STATE ZRO2 TETR,,,,,, SET_REFERENCE_STATE AL2O3 CORUND,,,,,, EXPERIMENT HWR=1080:90
Enthalpy of formation of o-CaZrO3 from the component oxides	CREATE_NEW_EQUILIBRIUM 1 1 CHANGE_STATUS PHASE ZRO2_MONO HALITE CAZRO3_O=ENT 1 SET_CONDITION T=298.15 P=101325 N(CAO)=.5 SET_CONDITION N(ZRO2)=.5 LNAC(O)=-20 SET_REFERENCE_STATE CAO HALITE,,,, SET_REFERENCE_STATE ZRO2 ZRO2_MONO,,,, EXPERIMENT HMR(CAZRO3_O)=-15960:5%

Example

ED_EXP commands

Enthalpy of melting of the eutectic in the Al2O3-ZrO2 binary (J/g)

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE CORUNDUM ZRO2_TETR=FIX 0

CHANGE_STATUS PHASE IONIC_LIQ=ENT 1

SET_CONDITION P=101325 N=1 LNAC(O)=-80

SET_REFERENCE_STATE ZRO2 TETR,,,,,,

SET_REFERENCE_STATE AL2O3 CORUND,,,,,,

EXPERIMENT HWR=1080:90

Enthalpy of formation of o-CaZrO3 from the component oxides

CREATE_NEW_EQUILIBRIUM 1 1

CHANGE_STATUS PHASE ZRO2_MONO HALITE CAZRO3_O=ENT 1

SET_CONDITION T=298.15 P=101325 N(CAO)=.5

SET_CONDITION N(ZRO2)=.5 LNAC(O)=-20

SET_REFERENCE_STATE CAO HALITE,,,,

SET_REFERENCE_STATE ZRO2 ZRO2_MONO,,,,

EXPERIMENT HMR(CAZRO3_O)=-15960:5%