Monte Carlo simulation of Cu-Au alloys on FCC lattice with a renormalized potential

Abstract

Monte Carlo simulation of an FCC lattice-gas model is carried out to study order-disorder phase transitions. To study an actual Cu-Au alloys as quantitatively as possible, a Finnis-Sinclair-type potential, which has been used widely for molecular dynamics (MD) simulations, is mapped onto the FCC model by using the potential renormalization technique proposed by one of us. Using this renormalized potential, we find that the linear expansion coefficient of Cu and Au crystals and the transition temperatures are greatly improved when compared with the case of using the MD potential directly on the lattice.