Abstract: The microscopic process and void nucleation and growth process of the dynamic failure of single crystal copper under shock wave loading were investigated using embedded atom potential model and molecular dynamics methods. According to the change of the atomic center symmetry parameter, the microscopic process of the dynamic failure of the single crystal copper was given. By simulating different impact velocity, the changes in the material distribution area broken under shock wave loading were discussed, and the variation of material damage depth was given. The results show that the random nucleation of nano voids is in the complete single crystal copper. The stress concentration on the voids surface and the activation of the atom are easy to form the dislocation source. The voids gradually grow up because of the growth of different types of dislocation. Adjacent voids then interact and merge to form larger size ones. When the size and density of voids reach a certain critical value, the coalescence of voids forms macro fractures and failure within materials.