2003/01/10 by Ruslan L. Davidchack, Brian B. Laird · 2 citations
Earth and Planetary Sciences · Engineering · Materials Science · Physics and Astronomy · #High-pressure geophysics and materials #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.1563248
7 pages, 3 figures, 2 tables
arxiv created 2003/01/10 · openalex publication_date 2003/04/17 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/31
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)].