Molecular-dynamics study of solid-liquid interface migration in fcc metals

TitleMolecular-dynamics study of solid-liquid interface migration in fcc metals
Publication TypeJournal Article
Year of Publication2010
AuthorsMendelev MI, Rahman MJ, Hoyt JJ, Asta M
Journal TitleModelling and Simulation in Materials Science and Engineering
Date Published10
ISBN Number0965-0393
Accession NumberISI:000282130700003
Keywordsal, CU, dendritic solidification, half-width, neutron-spectra, rates, simulations, TRANSPORT, UNDERCOOLED MELTS

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, mu, for all systems has been compared with several theoretical predictions. It is found that at temperatures close to the melting point the magnitude of mu correlates well with the value of the diffusion coefficient in the liquid.

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