First principles determination of static, dynamic and electronic properties of liquid Ti near melting

Abstract

Several static and dynamic properties of bulk liquid titanium at a thermodynamic state near its melting point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including a marked shoulder on the second peak in the structure factor, which underlines a notable local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations whose dispersion relation and damping closely follow the inelastic X-ray scattering measurements. The dynamical processes behind the S(q,ω) have been analyzed in terms of a model with two decay channels (a fast and a slow) associated to the relaxations of the collective excitations. Finally, results are also reported for several transport coefficients.