A Monte Carlo (MC) simulation based on a face-centered-cubic (FCC) lattice model was carried out to study thermodynamic properties of Cu-Au alloys. A Finnis-Sinclair-type potential, which has been widely used for molecular dynamics (MD) simulations, was employed to obtain quantitatively accurate results. The potential was mapped onto the fcc lattice using the renormalization technique to overcome some shortcomings of lattice-gas models. The results show that the renormalized potential gives an improved Cu-Au phase diagram compared to the original MD potential applied directly on the lattice.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry