液态金属固有的良好导热性能和很好的流动性能，逐渐受到了工程领域越来越多的重视。但由于液相扩散系数的测量困难，目前未见液态纯铁的自扩散系数报道。本文以液态纯铁正则系综为研究对象，采用分子动力学模拟方法对其自扩散系数进行了模拟分析，研究结果表明液态纯铁自扩散系数随温度增加呈现出了较大的变化，应用自扩散系数与温度存在的Arrhenius关系拟合出了液态纯铁的自扩散系数经验公式，进一步获得了液态纯铁原子的平均自由程计算关系式。
Liquid metal has the inherent good thermal conductivity and flow properties, so it has been gradually paid more and more attention to by engineering. However liquid phase diffusion coefficient is difficult to measure, no liquid iron self-diffusion coefficient was reported in the literature at present. Using molecular dynamics simulation method, the self-diffusion coefficient of liquid iron has been analyzed in the paper, the results show that the liquid iron self-diffusion coefficient increases with temperature increase and the Arrhenius equation was gotten. Further the liquid pure iron mean free path of atoms has been computed and an empirical formula is presented.
参考文献
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