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

Ruslan L. Davidchack·Brian B. Laird
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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. {\bf 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, $γ_{111} < γ_{110} < γ_{100}$. 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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Ruslan L. Davidchack, Brian B. Laird. 2003-01-10. Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system. https://doi.org/10.1063/1.1563248

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