Extra Subroutines–Phase Properties
| Purpose | Subroutine |
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Get Gibbs energy of a phase, Method A, B, and C* |
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Get 1st partial derivative of Gibbs energy w.r.t. site fractions.* |
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Get mobility of a species in a phase. |
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Set temperature and pressure for TQGMC, TQGMDY, and TQGMOB. |
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Set site fractions for TQGMB, TQGMC, TQGMDY, and TQGMOB. |
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Get index of a system species. |
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Check if Mobility data is available Method A and B |
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Get 1st and 2nd partial derivative of Gibbs energy w.r.t. site fractions.* |
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Get constitutional properties of a phase.* |
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Convert mole fraction to site fraction for phases with no internal degree of freedom.* |
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Convert 1st partial derivative of Gibbs energy w.r.t. site fractions to that w.r.t. mole fractions.* |
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*in SI unit for one mole of formula unit. |
† Logical function. |