The transferability of the embedded-atom method potential developed by Mishin et al. (2002) for the B2 ordered NiAl compound was 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 at 1550 to 2000K were calculated by molecular dynamics with a simulation block approximately 3nm thick with open surfaces and with periodic boundaries in two directions. The results were compared with experimental data. It was shown that the potential provided 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 could be estimated to be competitive with first-principles methods at least for the properties considered.

Molecular Dynamics Study of Density, Surface Energy and Self-Diffusion in a Liquid Ni50Al50 Alloy. Levchenko, E.V., Evteev, A.V., Belova, I.V., Murch, G.E.: Computational Materials Science, 2010, 50[2], 331-7