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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.
Keywords: CdSe nanowires; uniaxial tension; molecular dynamics simulation; strain energy. |
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