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

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. (C) 2010 Elsevier B.V. All rights reserved.