Development of interatomic potentials appropriate for simulation of solid-liquid interface properties in Al-Mg alloys

TitleDevelopment of interatomic potentials appropriate for simulation of solid-liquid interface properties in Al-Mg alloys
Publication TypeJournal Article
Year of Publication2009
AuthorsMendelev MI, Asta M, Rahman MJ, Hoyt JJ
Journal TitlePhilosophical Magazine
Volume89
Pages3269-3285
Date Published12/01
ISBN Number1478-6435
Accession NumberISI:000272481200010
Keywordsaluminum, CRYSTALLIZATION, CU, embedded-atom method, free-energy, INTEGRATION, liquid metals, metals, molecular dynamics simulation, molecular-dynamics, phase diagram, PSEUDOPOTENTIALS, system
Abstract

Different approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid-liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid-liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al-Mg phase diagram.

URL<Go to ISI>://000272481200010
DOI10.1080/14786430903260727