- Title
- Molecular dynamics simulation of the thermophysical properties of an undercooled liquid Ni₅₀Al₅₀ alloy
- Creator
- Levchenko, Elena V.; Evteev, Alexander V.; Beck, Daniel R.; Belova, Irina V.; Murch, Graeme E.
- Relation
- Computational Materials Science Vol. 50, Issue 2, p. 465-473
- Publisher Link
- http://dx.doi.org/10.1016/j.commatsci.2010.09.006
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2010
- Description
- 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 B2 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).
- Subject
- atomistic simulation; molecular dynamics; embedded-atom method; undercooled liquid alloy; Ni–Al system
- Identifier
- http://hdl.handle.net/1959.13/927739
- Identifier
- uon:10232
- Identifier
- ISSN:0927-0256
- Language
- eng
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