We extend the cleaving wall method to a nonpairwise additive potential. Using this method, we compute the anisotropy of crystal-melt interfacial free energy γ for Stillinger-Weber potential of silicon [F. H. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985)]. The calculated γ for (100), (111), and (110) orientations are 0.42±0.02, 0.34±0.02, and 0.35±0.03 J m2, respectively. The anisotropy in γ 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.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)