Molecular dynamics simulation in investigating mechanical properties

Abstract

The use of the molecular dynamics method, advantageously combining features of experimental and theoretical approaches, makes it possible to reconstruct without application of any a priori schematicizing hypotheses the actual picture of behavior of atoms in a crystal, their behavior in thermal movement, the elementary acts of reconstruction and rupture of the bonds between them as a result of mechanical actions, the influence of the atoms of the medium, etc. A single approach proved to cover the processes of elastic and plastic deformation of the lattice, the formation of defects, local fracture, adsorption, and migration. Together with new quantitative determinations resulting from the micromechanism itself, the use of the molecular dynamics method led to a series of interesting conclusions of a qualitative character, both those expected a priori and those by no means obvious (which is related, in particular, to the “variability” of the observed micropicturea predetermined by the rules of random events, “elements of fluctuations,” in such small systems where not the averaged picture but individual elementary acts of the investigated phenomena are observed).