通过分子动力学方法模拟纳米晶体（１—３ｎｍ）的结构．利用模拟的结果，进行了Ｘ射线衍射点阵常数、晶粒尺寸及点阵畸变的模拟计算，还计算了结合能及弹性模量等．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本质的区别，只是由于晶粒尺寸变小，以及晶界的体积分数等的作用，导致一系列的性能差异 The structure of nanocrystals (1-3 nm) was modeled by molecular dynamics method. Based on the simulation results, the lattice constant, grain size and lattice distortion of X-ray diffraction were simulated. The bonding energy and elastic modulus were also calculated. The results show that both the grain boundaries and the grain boundaries of the nanocrystals are not different from the traditional coarse grain crystal materials only because of the smaller grain size and the volume fraction of the grain boundaries, resulting in a series of performance differences