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Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
Davidchack, Ruslan L. Laird, Brian Bostian
Davidchack, Ruslan L.
Laird, Brian Bostian
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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. 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, γ111<γ110<γ100. 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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This is the publishers' version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/118/16/10.1063/1.1563248.
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2003-04-11
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American Institute of Physics
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Davidchack, Ruslan L.; Laird, Brian Bostian. (2003). "Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system." The Journal of Chemical Physics, 118(16):7651. http://dx.doi.org/10.1063/1.1563248