A comparison of crystal-melt interfacial free energies using different Al potentials

TitleA comparison of crystal-melt interfacial free energies using different Al potentials
Publication TypeJournal Article
Year of Publication2007
AuthorsMorris JR, Mendelev MI, Srojovitz DJ
Journal TitleJournal of Non-Crystalline Solids
Volume353
Pages3565-3569
Date PublishedOct
Type of ArticleProceedings Paper
ISBN Number0022-3093
Accession NumberISI:000250235200119
Keywordsand, crystal growth, density-functional theory, diffraction/scattering, electrical and electronic properties, fluctuations, INTERFACES, liquid alloys and liquid metals, modeling, molecular dynamics, NEUTRON, nucleation, simulation, SOLID-LIQ, surfaces and
Abstract

We have calculated the crystal-melt interfacial stiffnesses using simulations with three different interatomic potentials for Al, and from these derived the anisotropic crystal-melt interfacial free energies. We find that there is a strong dependence of the results on the potential, and that this dependence cannot be explained by the usual Turnbull relation between the interfacial free energy and the latent heat. The potentials which produce liquid structures in closer agreement with experiments give free energies in good agreement with nucleation data. (c) 2007 Elsevier B.V. All rights reserved.

DOI10.1016/j.jnoncrysol.2007.05.116
Alternate JournalJ. Non-Cryst. Solids