10.21401/FBEC42D2
Mikhail I. Mendelev
Finnis-Sinclair potential for solid-liquid interfaces in Al-Mg alloys developed by Mendelev et al. (2009)
OpenKIM
2018
Software
OpenKIM
Parameterized Model
MO_658278549784_005
OpenKIM
2018
MO_658278549784_005
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005
https://openkim.org/cite/MO_658278549784_005
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.