Molecular dynamics simulation on the rotation mechanical mechanism of the twinned nanowires

【摘要】：There have been a few studies on mechanical mechanism of the periodic twinned nanowires in recent years.The purpose of this work is to investigate the behavior of twinned Au nanowires under the torsion loading.In this study,the Molecular Dynamics(MD)software LAMMPS is adopted to carry out simulation of the twinned nanowires deformation.The parameter of Common Neighbor Analysis is used to mark the different atoms which have different local crystal structures around them.Our results show that the Common Neighbor Analysis of some atoms on three main regions have been changed a lot in the rotation process of twinned nanowires.The local crystal structures of some atoms on the two regions near the ends of nanowires have been altered,but have gradually recovered during the rotation process.We found that some fcc planes of the middle area have become the hcp planes with the deformation increasing,and the hcp lattice represents twin structure.The middle plane of the nanowire is also a plane of the middle area,which has changed from twin plane into grain boundary,then fcc plane.