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

Several static and dynamic properties of liquid magnesium near melting have been evaluated by the orbital-free ab initio molecular dynamics method. The calculated static structure shows good agreement with recent experimental data, including an asymmetric second peak in the structure factor which has been linked to the existence of an important icosahedral short-range order in the liquid. As for the dynamic structure, we obtain collective density excitations with an associated dispersion relation which closely follows recent experimental results. Accurate estimates have also been obtained for several transport coefficients.