Monte Carlo and Molecular Dynamics Validation of an N-Body Potential for Cu3Au

Abstract

ABSTRACTWe present the results of Monte Carlo and Molecular Dynamics simulations of some thermodynamical properties of Cu3Au. The calculations rely on an empirical n-body potential that reproduces satisfactorily the critical temperature, Tc, the temperature dependence of the lattice constant and atomic vibrational amplitudes as well as Cowley's short-range order parameters above Tc. Our results show that relaxation effects decrease considerably the formation energy of antisite defects and therefore should explicitly be considered for a realistic description of the transition.