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

Authors

• Pankaj A. Apte, University of Nebraska-Lincoln
• Xiao Cheng Zeng, University of Nebraska-LincolnFollow

Document Type

Article

Date of this Version

June 2008

Comments

Published in APPLIED PHYSICS LETTERS 92, 221903 (2008). Copyright © 2008 American Institute of Physics. Used by permission.

Abstract

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.