Local order and dynamic properties of liquid Agx-Sn1 −x alloys by ab initio molecular dynamics

Abstract

Several static and dynamic properties of the liquid AgxSn1−x alloys have been evaluated by ab-initio molecular dynamics simulations. The calculated total static structure factors are in good agreement with the corresponding experimental data. The partial dynamic structure factors and the longitudinal current correlation spectra exhibit side peaks, some of which are indicative of propagating density fluctuations, while others are due to interdiffusion processes. Results are also reported for other dynamical properties such as the diffusion coefficients, including self- and inter-diffusion, the shear viscosity, and the adiabatic sound velocity. The electronic density of states shows that the liquid AgxSn1−x alloys have a metallic character, although with strong deviations from the free-electron parabolic curve.