Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 50, Issue 2, Pages 465-473Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2010.09.006
Keywords
Atomistic simulation; Molecular dynamics; Embedded-atom method; Undercooled liquid alloy; Ni-Al system
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Funding
- Australian Research Council
- University of Newcastle
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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). (C) 2010 Elsevier B.V. All rights reserved.
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