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

TitlePerturbation theory of solid-liquid interfacial free energies of bcc metals
Publication TypeJournal Article
Year of Publication2012
AuthorsWarshavsky VB, Song XY
Journal TitlePhysical Review E
Volume86
Pages031602
Date Published09
Type of ArticleArticle
ISBN Number1539-3755
Accession NumberWOS:000308873500003
Keywordsclassical solids, density distribution, fluid, fundamental measure-theory, hard-sphere crystal, lennard-jones system, phases, simulation, state, transition
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.

URL<Go to ISI>://WOS:000308873500003
DOI10.1103/PhysRevE.86.031602
Alternate JournalPhys. Rev. E