Molecular Dynamics Simulation of the Structural State of a Solid under Mechanical Activation

Structural changes under intense shear deformation were studied by molecular dynamics in two- and three-dimensional models of solids with Lennard-Jones and ionic interaction potentials. The structural states of the three-dimensional models were analyzed by means of the Voronoi-Delaunay tessellation. The spatial distribution of defects was analyzed and the macroscopic characteristics of the models were determined. It is shown that plastic flow proceeds through the subdivision of the material into blocks separated by an interlayer disordered to a varying degree.