纳米铜团簇扩散性质研究

Study on diffusion of Cu nanoclusters

本文通过分子动力学模拟研究了纳米铜团簇的自扩散性质,结果表明Nc8949铜团簇自扩散系数随温度的升高而增大,在温度为1 000 K时纳米铜团簇的扩散系数随团簇半径的倒数基本呈线性增加。同时指出在常温下团簇几乎无扩散行为,而某些文献中关于常温下晶粒扩散分子动力学模拟结果是模拟体系宏观转动造成的虚假现象。

BY molecular dynamic simulation on the self-diffusion properties of Cu nanoclusters, we found the diffusion coefficients of copper nanoclusters Nc8949 increase with the increasing temperature and increase with reciprocals of their radii approximately at 1 000 K. At the same time, we conclude that nanoclusters will not diffuse at room temperature, and the molecular dynamics simulation results of some paper, which support evident diffusion of nano-grains at the same temperature, were a false appearance caused by macro-rotation of system in simulation.