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.

通过第一原理动力学模拟将22种液态元素在其熔化温度附近的可用实验自扩散系数与计算数据进行了比较。整体评价表明，计算出的自扩散系数与实验数据基本吻合。对于具有松散堆积结构的液态金属，自扩散系数通常随堆积分数的增加而降低。对于配位数大于11.5的密堆积结构的液态金属，其自扩散系数在2.0×10 ^-9 m ² s ^-1左右波动。，除了液体Al，Ti和Li的自扩散系数异常大。堆积分数只能部分解释液态金属的自扩散系数。