Calculation of alloy solid-liquid interfacial free energies from atomic-scale simulations
M. Asta, J. J. Hoyt, A. Karma, Phys Rev B, 66, 100101 (2002).
Solid-liquid interfacial free energies and associated crystalline anisotropies are calculated for a model Ni-Cu alloy system based upon the analysis of equilibrium capillary fluctuations in molecular-dynamics simulations. Alloying of Ni by Cu leads to a reduction in the magnitude of the calculated interfacial free energy, while having only a minor effect on computed anisotropies. The present study demonstrates the viability of applying the fluctuation method to simulation-based calculations of solid-liquid interfacial free energies in alloys.
Return to Publications page