通过分子动力学（ＭＤ）方法模拟纳米晶体（１～３ｎｍ）的结构，并对模拟的结果进行了Ｘ射线衍射的点阵常数、结合能及弹性模量等模拟计算·结果表明纳米晶体无论是晶界和晶粒都与传统的粗晶粒晶体材料没有根本的区别，只是由于晶粒尺寸变小以及晶界的体积分数等的作用而导致诸如弹性模量大幅度减少等一系列不同性能 The structure of nanocrystals (1 ~ 3nm) was simulated by molecular dynamics (MD) method. The simulation results were simulated by X-ray diffraction with lattice constant, bonding energy and elastic modulus. The results show that nanocrystals The grain boundaries and grains are not fundamentally different from the traditional coarse grain crystal materials, but due to the effect of the smaller grain size and the volume fraction of the grain boundaries, a series of different properties such as a drastic reduction of the elastic modulus