title

Estimation of thermodynamic properties of oxide compounds from polyhedron method

author

Ting Wu, Elmira Moosavi-Khoonsari, In-Ho Jung

publisher

Calphad

type

Article

DOi

https://doi.org/10.1016/j.calphad.2017.03.002

date of publication

2017-06-01

abstract 

This paper describes a method to calculate the thermodynamic properties like enthalpy, entropy and molar volume of oxide mineral phases from their constituent polyhedra. Based on thermodynamic properties of 48 silicate and 19 titanate compounds collected from the critically evaluated and optimized FactSage database, thermodynamic properties of 18 polyhedra were optimized by weighted multiple linear regression analysis. The optimized properties of constituent polyhedra accurately reproduced the entropy, enthalpy and molar volume of all compounds, and were used for the prediction of thermodynamic properties of ternary oxide compounds in titanate systems.

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