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

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• 作者：Elena V. Levchenko ; Alex ; er V. Evteev ; Irina V. Belova ; Graeme E. Murch
• 关键词：Atomistic simulation ; Molecular dynamics ; Embedded-atom method ; Liquid alloys ; Ni– ; Al system
• 刊名：Computational Materials Science
• 出版年：2010
• 出版时间：December 2010
• 年：2010
• 卷：50
• 期：2
• 页码：331-337
• 全文大小：985 K

文摘

The transferability of the well-known embedded-atom method potential developed by Mishin et al. [Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, Phys. Rev. B 65 (2002) 224114] 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.