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2010--Mendelev-M-I-Rahman-M-J-Hoyt-J-J-Asta-M--fictional-Al-1

Citation: M.I. Mendelev, M.J. Rahman, J.J. Hoyt, and M. Asta (2010), "Molecular-dynamics study of solid-liquid interface migration in fcc metals", Modelling and Simulation in Materials Science and Engineering, 18(7), 074002. DOI: 10.1088/0965-0393/18/7/074002.
Abstract: In order to establish a link between various structural and kinetic properties of metals and the crystal–melt interfacial mobility, free-solidification molecular-dynamics simulations have been performed for a total of nine embedded atom method interatomic potentials describing pure Al, Cu and Ni. To fully explore the space of materials properties three new potentials have been developed. The new potentials are based on a previous description of Al, but in each case the liquid structure, the melting point and/or the latent heat are varied considerably. The kinetic coefficient, μ, for all systems has been compared with several theoretical predictions. It is found that at temperatures close to the melting point the magnitude of μ correlates well with the value of the diffusion coefficient in the liquid.

Notes: This listing is for the Al' parameterization listed in the reference. It has exactly the same functional form and used the same fitting method as 2008--Mendelev-M-I-Kramer-M-J-Becker-C-A-Asta-M--Al except that the target values for the melting temperature and the latent heat of melting were set to 500 K and 0.05 eV/atom, respectively.

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Notes: This file was sent by M.I. Mendelev (Ames Laboratory) on 29 Mar. 2010 and posted with his permission on 21 Apr. 2010. The reference was later updated when the publication status changed. Update 19 July 2021: The contact email in the file's header has been changed.
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Date Created: October 5, 2010 | Last updated: July 17, 2021