-
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This paper provides a molecular dynamics simulation for atomic structure of nanocrystals (1—3nm).Lattice parameter.grain size and lattice distortion were computed by X-ray diffraction simulation.The results show that the basic structure of the grain and grain boundaries are the same in both nanocrystal and coarse grain materials.The decrease of grain size and the increase of volume fraction of grain boundaries lead to different properties of nanocrystals.
计量
- 文章访问数: 6854
- PDF下载量: 1332
- 被引次数: 0