Anisotropy of crystal-melt interfacial free energy of silicon by simulation

We extend the cleaving wall method to a nonpairwise additive potential. Using this method, we compute the anisotropy of crystal-melt interfacial free energy gamma for Stillinger-Weber potential of silicon [F. H. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985)]. The calculated gamma for (100), (111), and (110) orientations are 0.42 +/- 0.02, 0.34 +/- 0.02, and 0.35 +/- 0.03 J/m(2), respectively. The anisotropy in gamma we found is consistent with the experimental observation that Si(100)-melt interface develops (111) facets and also helps in explaining a higher undercooling observed for Si(111)-melt interface in Czochralski method. (C) 2008 American Institute of Physics.