Computer Experiments on Self-diffusion Coefficients of Some Liquid Metals

The available experimental self-diffusion coefficients of twenty-two liquid elements near their melting temperatures are compared with the calculated data by the first-principal dynamics simulation. The holistic evaluation shows that the calculated self-diffusion coefficients are in reasonable agreement with the experimental data. For liquid metals with loose-packed structure, the self-diffusion coefficient decreases in general with the increase of packing fraction. For liquid metals with close-packed structure in which the coordination number is larger than 11.5, the self-diffusion coefficient fluctuates around 2.0×10-9 m2s-1, except for liquid Al, Ti and Li of which the self-diffusion coefficients are anomalously large. The packing fraction can only partially account for the self-diffusion coefficient of liquid metals.