纳米晶体微观畸变与弹性模量的模拟研究

SIMULATION AND DISCUSSION OF THE LATTICE DISTORTION AND ELASTIC MODULUS OF NANOCRYSTALS

采用分子动力学方法模拟纳米晶体铜原子的结构，又对纳米晶体铜原子进行了Ｘ射线衍射模拟．计算了晶粒尺寸和点阵畸变，还计算了能量分布和弹性模量等．结果表明不但晶界产生很大的应力场，而且晶粒内部的畸变也起着与晶界相似的重要作用．由于原子半径的增加。

Abstract This paper reports a molecular dynamics simulation for atomic structure of copper nanocrystals,in which the grain size and lattice distortion were computed by X ray diffraction simulation,and the distribution of energy and elastic modulus was calculated.The results show that the lattice distortion was stored not only at grain boundaries but also in the grain.The increase of atomic radius leads to the reduction of the elastic modulus of the nanocrystals.