Modeling the atomic structure in the vicinity of the spherical voids and calculation of void growth rate anisotropy in bcc iron and tungsten

Abstract

We study the influence of the atomic structure in the vicinity of voids on their growth rate anisotropy. In the first part, we model the atomic structure in the vicinity of nanovoids in α-Fe and W using the advanced Molecular Statics method. In the second part, we use the earlier obtained equations that taking the influence of elastic fields into account to calculate the shifting rate of the void surface elements, and to evaluate the components of the strain tensor we use the atomic structure modeling results from the first part. The calculations are performed for voids of several sizes at certain oversaturation’s in a wide temperature range. The simulation results for the mentioned metals with a bcc structure show that displacements of atoms located along the crystallographic directions of the <100>, <110>, <111> types in the vicinity of the voids are significantly different, and this anisotropy of atom displacements leads to a reduction of spherical symmetry for the shifting rate of the surface elements. As the result, the initially spherical void shape becomes faceted.