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

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Abstract:

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.