Calculation of the stiffness coefficients and elastic moduli of copper-silver alloy using molecular dynamics simulations


The elastic moduli for different atomic compositions of copper-silver binary alloy were numerically calculated and analyzed using elastic stiffness coefficients acquired from performing molecular dynamics simulations that use embedded atom model potentials. Constant strain rate along different crystallographic directions was employed to obtain the elastic stiffness coefficients while considering the anisotropic behavior of the material. Dependence of the elastic moduli on the atomic composition of copper-silver in selected ranges from 20-80% and the effect of temperatures from 300-600 K on these properties were also investigated. It is found out that the elastic moduli increase with increasing copper concentration while decreases in value as temperature is increased.