Publication: Development of Interatomic Potentials Appropriate for Simulation of Solid-Liquid Interface Properties in Al-Mg Alloys

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Title	Development of Interatomic Potentials Appropriate for Simulation of Solid-Liquid Interface Properties in Al-Mg Alloys
Authors/Editors*	M. I. Mendelev, M. Asta, M. J. Rahman, J. J. Hoyt
Where published*	Philosophical Magazine A
How published*	Journal
Year*	2009
Volume	89
Number	34-36
Pages	3269-3285
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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.