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

Abstract

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.

Authors:
 [1];  [2];  [3]
  1. ORNL
  2. Ames Laboratory
  3. Yeshiva University, New York
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
932125
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Non-Crystalline Solids; Journal Volume: 353
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; FREE ENERGY; NUCLEATION; POTENTIALS; ALUMINIUM; INTERFACES; MELTING; CRYSTALLIZATION

Citation Formats

Morris, James R, Mendelev, Mikhail I., and Srolovitz, D. J.. A comparison of crystal-melt interfacial free energies using different Al potentials. United States: N. p., 2007. Web. doi:10.1016/j.jnoncrysol.2007.05.116.
Morris, James R, Mendelev, Mikhail I., & Srolovitz, D. J.. A comparison of crystal-melt interfacial free energies using different Al potentials. United States. doi:10.1016/j.jnoncrysol.2007.05.116.
Morris, James R, Mendelev, Mikhail I., and Srolovitz, D. J.. Mon . "A comparison of crystal-melt interfacial free energies using different Al potentials". United States. doi:10.1016/j.jnoncrysol.2007.05.116.
@article{osti_932125,
title = {A comparison of crystal-melt interfacial free energies using different Al potentials},
author = {Morris, James R and Mendelev, Mikhail I. and Srolovitz, D. J.},
abstractNote = {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.},
doi = {10.1016/j.jnoncrysol.2007.05.116},
journal = {Journal of Non-Crystalline Solids},
number = ,
volume = 353,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}
  • Abstract not provided.
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  • We have calculated the interfacial free energy for the hard-sphere system, as a function of crystal interface orientation, using a method that examines the fluctuations in the height of the interface during molecular dynamics simulations. The approach is particularly sensitive for the anisotropy of the interfacial free energy. We find an average interfacial free energy of gamma=0.56+/-0.02k(B)Tsigma(-2). This value is lower than earlier results based upon direct calculations of the free energy [R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 85, 4751 (2000)]. However, both the average value and the anisotropy agree with the recent values obtained bymore » extrapolation from direct calculations for a series of the inverse-power potentials [R. L. Davidchack and B. B. Laird, Phys. Rev. Lett. 94, 086102 (2005)].« less
  • Interfaces determine many properties of bulk materials; for example, the interfacial free energy plays a crucial factor in the nucleation, growth, and morphology of precipitates in alloys. So far, the complexity associated with the inherent interfacial disorder has eluded {ital ab} {ital initio} computation of its thermodynamic properties at finite temperatures. Here we show that a particular class of interfaces can be accurately modeled from first principles by combining the thermodynamics of the Ising Hamiltonian with the zero-temperature electronic total energies of small supercells. {copyright} {ital 1996 The American Physical Society.}
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