SIMULATION AND DISCUSSION OF THE LATTICE DISTORTION AND ELASTIC MODULUS OF NANOCRYSTALS
纳米晶体微观畸变与弹性模量的模拟研究

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 differaction 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.