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Title: Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
Authors: Davidchack, Ruslan L.
Laird, Brian B.
First Published: 11-Apr-2003
Publisher: American Institute of Physics
Citation: Journal of Chemical Physics, 2003, 118 (16), pp.7651-7657
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)].
DOI Link: 10.1063/1.1563248
ISSN: 0021-9606
eISSN: 1089-7690
Version: Publisher Version
Status: Peer-reviewed
Type: Article
Rights: Copyright © 2003 American Institute of Physics. Deposited with reference to the publisher’s archiving policy available on the SHERPA/RoMEO website.
Appears in Collections:Published Articles, Dept. of Mathematics

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