Ab initiomolecular dynamics simulation of liquidAlxGe1−xalloys

Abstract

First-principles molecular dynamics simulations are carried out to study the structural, dynamical, and electronic properties of liquid ${\mathrm{Al}}_{x}{\mathrm{Ge}}_{1\ensuremath{-}x}$ with 0.0, 0.2, 0.4, 0.6, 0.8, and 1.0 of aluminum concentration. The concentration dependence of static structure factors, pair correlation functions, diffusion constants, and electronic density-of-states at temperature of 1250 K are investigated. The structural properties obtained from the simulations are in good agreement with neutron scattering experimental results.