Molecular dynamics simulation of the thermophysical properties of an undercooled liquid Ni50Al50 alloy

作者：Levchenko Elena V^*; Evteev Alexander V; Beck Daniel R; Belova Irina V; Murch Graeme E

来源：Computational Materials Science, 2010, 50(2): 465-473.

DOI：10.1016/j.commatsci.2010.09.006

• Atomistic simulation
• Molecular dynamics
• Embedded-atom method
• Undercooled liquid alloy
• Ni-Al system

The material properties of surface segregation, density (atomic volume), surface energy and self-diffusion in an undercooled liquid Ni50Al50 film model are studied in temperature range of 1550-950 K by molecular dynamics simulations with 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 82 ordered NiAl compound. The results are then compared with recent molecular dynamics simulation results on the properties of the liquid Ni50Al50 film model in the temperature range 1550-2000 K (higher than the melting temperature of the model).

• 出版日期2010-12