Molecular dynamics simulation of the thermophysical properties of an undercooled liquid Ni₅₀Al₅₀ alloy | NOVA. The University of Newcastle's Digital Repository

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/927739

Title: Molecular dynamics simulation of the thermophysical properties of an undercooled liquid Ni₅₀Al₅₀ alloy
Author/Creator: Levchenko, Elena V.; Evteev, Alexander V.; Beck, Daniel R.; Belova, Irina V.; Murch, Graeme E.
Institution: The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
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).
Relation: Computational Materials Science Vol. 50, Issue 2, p. 465-473
Publisher Link: http://dx.doi.org/10.1016/j.commatsci.2010.09.006
Date: 2010
Publisher: Elsevier
Keyword(s): atomistic simulation; molecular dynamics; embedded-atom method; undercooled liquid alloy; Ni–Al system
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/927739
Identifier: ISSN:0927-0256

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