Characterization of strain-induced structural transformations in CdSe nanowires using molecular dynamics simulation

In this work, we have successfully applied the method of molecular dynamics simulation to simulate structural transformations in CdSe nanowire when subjected to a tensile deformation along the <001> direction. The time evolution of atomic configuration and the energy of deformation were calculated. These quantities clearly revealed four distinct structural transformations that take place during the tensile deformation, namely: the quasi-elastic, plastic, flow and fracture. Our results indicate that the deformation process starts with the appearance of vacancies, Frenkel pairs and interstitial atoms, after which atomic displacement, dislocation, anti-phase boundary and grain boundary formation take place before slipping and alloy fracture.