Structural and dynamical properties of liquid Mg. An orbital-free molecular dynamicsstudy

Abstract

Several static and dynamic properties of liquid magnesium near melting have beenevaluated by the orbital-free ab initio molecular dynamics method. The calculated staticstructure shows good agreement with recent experimental data, including an asymmetricsecond peak in the structure factor which has been linked to the existence of an importanticosahedral short-range order in the liquid. As for the dynamic structure, we obtaincollective density excitations with an associated dispersion relation which closely followsrecent experimental results. Accurate estimates have also been obtained for severaltransport coefficients.