Simulation of the atomic structure near spherical void in aluminum and the calculation of the anisotropy of the void growth rate

Abstract

We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in elastic continuum around main computation cell are determined in a self-consistent manner. Then, the previously obtained kinetic equations are applied to calculate the shifting rate of the elements of the void surface in certain crystallographic directions. These equations take into account the dependence of the vacancy flux on the deformation fields. The displacement rates in different crystallographic directions for bcc and fcc metals are significantly different. The results show that the effects studied by computer simulation can lead to a change in the shape of initially spherical nanopores and cause their transformation into cuboidal pores in metals with a cubic structure under irradiation.