Molecular dynamics simulation of single crystal copper microstructure under uniaxial loads

Molecular dynamics (MD) simulation method is very useful in the study mechanical properties of solids. In this study, the tensile deformation process of single crystal copper microstructure is simulated by MD, where the Newton equations of motion are solved utilizing the Morse potential. From the point of view of the energy evolution, the nature of deformation and fracture are illustrated. The failure strength of single crystal copper obtained by the simulation is 24.1GPa. The Griffith's fracture theory is used to make it clear that failure the strength of ideal microstructure is greatly higher than that of bulk material with defects.