硒化镉纳米线弹性性能的分子动力学模拟

采用分子动力学方法对硒化镉纳米线的弹性性能进行模拟，系统地研究了不同大小的硒化镉纳米线的弹性性质，得出其杨氏模量及泊松比与半径的变化关系．计算结果表明：在材料的弹性范围内，硒化镉纳米线的杨氏模量和泊松比均随着半径的增大而减小，且纳米线的杨氏模量比块体的大很多；纳米线横截面原子键长分布情况表明这种关系是由纳米体系表面效应随着体系的变小而增大这一性质决定的．

Molecular dynamics simulations of the elastic properties of CdSe nanowires

In this paper, we present an investigation on the elastic properties of CdSe nanowires by using molecular dynamics simulation. The results show that the Young＇s modulus and Poisson＇s ratio of CdSe nanowires will decrease with increasing radius and the Young＇s modulus of all nanowires studied here are remarkably higher than that of bulk material. The atomic bond length distribution along the cross section shows that the size effect observed in CdSe nanowires is an outcome of surface relaxation, that is, surface to volume ratio decides the elastic properties of CdSe nanowires.