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

TitleA self-contained algorithm for determination of solid-liquid equilibria in an alloy system
Publication TypeJournal Article
Year of Publication2018
AuthorsYang, L, Sun, Y, Ye, Z, Zhang, F, Mendelev, MI, Wang, CZ, Ho, KM
JournalComputational Materials Science
Volume150
Pagination353-357
Date Published07
Type of ArticleArticle
ISBN Number0927-0256
Accession NumberWOS:000433221000044
Keywordsal, Alchemical path, coexistence, distributions, dynamics, ensemble, Free energy calculations, free-energy estimation, integration, Materials Science, path, simulation, Sold-liquid equilibria, thermodynamic integration, Thermodynamics, transition
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.

DOI10.1016/j.commatsci.2018.04.028
Custom 1

Structures and Dynamics

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LDRD

Short TitleComput. Mater. Sci.