شبيه سازي ديناميك مولكولي ذوب آلياژ منظم و نامنظم Ag-Au

Molecular Dynamics Simulation of the Melting of Order and Disorder Ag-Au Alloys

The melting processes of Ag-x%Au (atom%) disorder alloys as well as Ag3Au and Au3Ag order alloys were studied by molecular dynamics simulation technique at the NPT ensemble. Interaction between atoms in the model alloy system was calculated by quantum Sutton-Chen (Q-SC) type of embedded atom method. The trajectories of phase space were computed by Velocity Verlet algorithm. We have computed the variation of the melting temperature with the concentration of Au. Furthermore, the variation of the thermal properties including the cohesive energy, the latent heat, the thermal expansion coefficient, the isobaric heat capacity, the density and order parameter were also calculated at different temperatures and concentrations for these materials. Our computed results show good agreement with the experimental results where they have been available.