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arXiv · 1712.01339

A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

Lin Yang·Yang Sun·Zhuo Ye·Feng Zhang·Mikhail I. Mendelev·Cai-Zhuang Wang·Kai-Ming Ho
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Abstract

We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. The driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al3Sm are also calculated.

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Lin Yang, Yang Sun, Zhuo Ye, Feng Zhang, Mikhail I. Mendelev, Cai-Zhuang Wang, Kai-Ming Ho. 2017-12-04. A self-contained algorithm for determination of solid-liquid equilibria in an alloy system. https://doi.org/10.1016/j.commatsci.2018.04.028

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