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

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journal contribution
posted on 08.12.2009, 16:13 by Ruslan L. Davidchack, Brian B. Laird
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)].

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Citation

Journal of Chemical Physics, 2003, 118 (16), pp.7651-7657

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VoR (Version of Record)

Published in

Journal of Chemical Physics

Publisher

American Institute of Physics

issn

0021-9606

eissn

1089-7690

Copyright date

2003

Available date

08/12/2009

Publisher version

http://scitation.aip.org/content/aip/journal/jcp/118/16/10.1063/1.1563248

Language

en

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