Molecular dynamics study of density, surface energy and self-diffusion in a liquid Ni₅₀Al₅₀ alloy

Levchenko, Elena V.; Evteev, Alexander V.; Belova, Irina V.; Murch, Graeme E.

Title: Molecular dynamics study of density, surface energy and self-diffusion in a liquid Ni₅₀Al₅₀ alloy
Creator: Levchenko, Elena V.; Evteev, Alexander V.; Belova, Irina V.; Murch, Graeme E.
Relation: Computational Materials Science Vol. 50, Issue 2, p. 331-337
Publisher Link: http://dx.doi.org/10.1016/j.commatsci.2010.08.022
Publisher: Elsevier
Resource Type: journal article
Date: 2010
Description: The transferability of the well-known embedded-atom method potential developed by Mishin et al. for the B2 ordered NiAl compound is examined for an atomistic simulation of liquid Ni₅₀Al₅₀ alloy. With this potential the density, surface energy and self-diffusion in a liquid Ni₅₀Al₅₀ alloy model in the temperature range 1550–2000 K are calculated by molecular dynamics with a simulation block approximately 3 nm thick with open surfaces and with periodic boundaries in two directions. The results are compared with experimental data. It is shown that the potential provides a realistic description of the properties of the liquid Ni₅₀Al₅₀ alloy thus demonstrating a good transferability to the liquid phase. Moreover, the predictive level of the transferability can be estimated to be competitive with first-principles methods at least for the properties considered.
Subject: atomistic simulation; molecular dynamics; embedded-atom method; liquid alloys; Ni–Al system
Identifier: http://hdl.handle.net/1959.13/927742
Identifier: uon:10233
Identifier: ISSN:0927-0256
Language: eng
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