Perturbation theory of solid-liquid interfacial free energies of bcc metals

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2012-09-01
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Warshavsky, Vadim
Song, Xueyu
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Ames National LaboratoryChemistry
Abstract

A perturbation theory is used to calculate bcc solid-liquid interfacial free energies of metallic systems with embedded-atom model potentials. As a reference system for bcc crystals we used a single-occupancy cell, hard-sphere bcc system. Good agreements between the perturbation theory results and the corresponding results from simulations are found. The strategy to extract hard-sphere bcc solid-liquid interfacial free energies may have broader applications for other crystal lattices.

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This article is published as Warshavsky, Vadim B., and Xueyu Song. "Perturbation theory of solid-liquid interfacial free energies of bcc metals." Physical Review E 86, no. 3 (2012): 031602. DOI: 10.1103/PhysRevE.86.031602. Posted with permission.

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Sun Jan 01 00:00:00 UTC 2012
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