A comparison of crystal-melt interfacial free energies using different Al potentials

Journal Article · Mon Jan 01 00:00:00 EST 2007 · Journal of Non-Crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2007.05.116· OSTI ID:932125

Morris, James R ^[1]; Mendelev, Mikhail I. ^[2]; Srolovitz, D. J. ^[3]

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1. ORNL
2. Ames Laboratory
3. Yeshiva University, New York

We have calculated the crystal-melt interfacial stiffnesses using simulations with three different interatomic potentials for Al, and from these derived the anisotropic crystal-melt interfacial free energies. We find that there is a strong dependence of the results on the potential, and that this dependence cannot be explained by the usual Turnbull relation between the interfacial free energy and the latent heat. The potentials which produce liquid structures in closer agreement with experiments give free energies in good agreement with nucleation data.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 932125
• Journal Information: Journal of Non-Crystalline Solids, Vol. 353; ISSN 0022-3093
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
FREE ENERGY
NUCLEATION
POTENTIALS
ALUMINIUM
INTERFACES
MELTING
CRYSTALLIZATION