Chemistry, Ames Laboratory
Journal or Book Title
Physical Review E
A perturbation theory is used to calculate bcc solid-liquid interfacial free energies of metallic systems with embedded-atom model potentials. As a reference system for bcc crystals we used a single-occupancy cell, hard-sphere bcc system. Good agreements between the perturbation theory results and the corresponding results from simulations are found. The strategy to extract hard-sphere bcc solid-liquid interfacial free energies may have broader applications for other crystal lattices.
American Physical Society
Warshavsky, Vadim B. and Song, Xueyu, "Perturbation Theory of Solid-Liquid Interfacial Free Energies of Bcc Metals" (2012). Ames Laboratory Publications. 375.