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Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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Updated! Potentials that share interactions are now listed as related models.
2010--Mendelev-M-I-Rahman-M-J-Hoyt-J-J-Asta-M--fictional-Al
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.
See Computed PropertiesNotes: These files were 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.
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Date Created: October 5, 2010 | Last updated: June 09, 2022