Temperature-dependent structural and transport properties of liquid transition metals

The evolution of the atomic structures and diffusivity of liquid transition metals with increasing temperature has been studied here using molecular dynamics. An analysis of Honeycutt and Andersen (HA) Indices indicates that relatively low order atomic clusters of rhombohedra-related structures increase with an increase in temperature. The results illustrate that the distortion in the local structural order with a predominant rhombohedra character enhances the diffusivity in liquid metals. The excess entropy approximated by the two-body contribution increases with the distortion of the local structural order traced by the HA Indices. The relationship between the excess entropy and the reduced diffusion coefficient supports the universal scaling law proposed by M. Dzugutov. The calculated diffusivities were compared with predictions of four diffusion models. The temperature dependence of the diffusivity cannot be described by the Arrhenius Law, the moving oscillator model or the free volume model but rather by the density fluctuation model with the square proportionality of temperature.