Molecular Statics Calculations of the Phase Stability for Binary Alloys Based on the Long-Range Empirical Interatomic Potential

Abstract

A scheme is proposed in the present study to predict the phase stability of binary alloys in the fcc–fcc metal systems. Based on the long-range empirical potential model, the interatomic potentials are first constructed for 15 binary metal systems of Cu, Ag, Au, Ni, Pd, and Pt, and then molecular statics calculations are carried out to predict the heats of formation of the disordered solid solutions in these systems. It is found that the predicted results by the present scheme match well with those obtained by experiments or ab initio calculations, exhibiting a more precise feature than the Miedema's model and Johnson's calculations. According to the predicted heats of formation, the phase stability of the alloys in the 15 fcc–fcc metal systems are predicted in the present study, which are satisfactorily consistent with the corresponding experimental phase diagrams.