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Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system

By Ruslan L. Davidchack and Brian B. Laird

Abstract

Extending to continuous potentials a cleaving wall molecular dynamics simulation method recently developed for the hard-sphere system [Phys. Rev. Lett. 85, 4751 (2000)], we calculate the crystal–melt interfacial free energies, γ, for a Lennard-Jones system as functions of both crystal orientation and temperature. At the triple point, T*=0.617, the results are consistent with an earlier cleaving potential calculation by Broughton and Gilmer [J. Chem. Phys. 84, 5759 (1986)], however, the greater precision of the current calculation allows us to accurately determine the anisotropy of γ. From our data we find that, at all temperatures studied, γ[subscript 111]<γ[subscript 110]<γ[subscript 100]. A comparison is made to the results from our previous hard-sphere calculation and to recent results for Ni by Asta, Hoyt, and Karma [Phys. Rev. B 66 100101(R) (2002)].Peer-reviewedPublisher Versio

Publisher: American Institute of Physics
Year: 2003
DOI identifier: 10.1063/1.1563248
OAI identifier: oai:lra.le.ac.uk:2381/2390
Journal:

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Citations

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  5. This work was performed using the University of Leicester Mathematical Modelling Center’s supercomputer, which was purchased through the EPSRC strategic equipment initiative.
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