分子动力学模拟纳米晶体铜的结构与性能

通过分子动力学方法模拟纳米面心立方晶体铜的结构，并对模拟的结果进行了不同晶粒尺寸的纳米晶体的密度、能量分布以及弛豫前后的X射线衍射、径向分布函数等计算.结果表明，大体积分数的晶界和畸变的晶粒是纳米晶体有别于传统的粗晶粒晶体材料结构的重要方面，由此导致纳米晶体一系列不同性能. 关键词：

THE MOLECULAR DYNAMICS SIMULATION FOR THE STRUCTURE AND PROPERTIES OF NANOCRYSTALLINE COPPER

This paper presents a molecular dynamics simulation for the atomic structure of nanocrystalline copper.The density,energy distribution,X-ray diffraction patterns and radial distribution function were calculated as functions of grain size in the nanocrystal.The results show that the large volume fraction of the boundaries and the distortion of the grains make the properties of nanocrystals different from those of materials consisting of coarse grains.