期刊
PHILOSOPHICAL MAGAZINE
卷 89, 期 34-36, 页码 3269-3285出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786430903260727
关键词
liquid metals; molecular dynamics simulation; phase diagram
类别
资金
- Department of Energy, Office of Basic Energy Sciences [DE-AC02-07CH11358, DE-FG02-06ER46282]
- Natural Sciences and Engineering Research Council (NSERC) of Canada
- Department of Energy
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.
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