The role of excess volume in the stage of plastic deformation initiation in near-surface regions of a loaded crystal

The initial stage of the process of atomic displacement localization in the near-surface region of a loaded crystal is studied by means of analysis of the excess volume redistribution based on the results of molecular dynamics simulation. It is established that the excess volume is initially concentrated in the regions where structural changes are observed in the subsequent stages. In these regions, the excess volume can reach 5% of the specific volume of atoms occurring outside of the displacement localization zone. The obtained results lead to reassessment of the role of excess volume in the process of plastic deformation initiation and development on the atomic level.