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Perturbation theory of solid-liquid interfacial free energies of bcc metals
Vadim B Warshavsky1, Xueyu Song
1Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
Abstract:
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.
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