Simulation of atomic structure in the neighbourhood of nanovoids in bcc Fe

TL;DR

This paper introduces a self-consistent molecular static simulation method to analyze atomic displacements near nanovoids in bcc iron, revealing significant directional differences not captured by classical elasticity theory.

Contribution

The study develops a novel iterative molecular static approach to accurately model atomic displacements around nanovoids in bcc metals, surpassing traditional elasticity predictions.

Findings

Displacements vary significantly with crystallographic direction.

Differences in atomic displacements are larger in bcc metals.

The model provides more accurate atomic structure predictions near nanovoids.

Abstract

Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it should be expected that atom displacements in the vicinity of nanovoids should significantly differ from the predictions of mentioned theory. In our recent works a new variant of Molecular Static method was developed. In particular in this model an iterative procedure is used in which the atomic structure in the vicinity of defect and constant, determining the displacement of atoms embedded into an elastic continuum, are obtained in a self-consistent manner. In this work we use our model for investigation of the atomic structure in the vicinity of nanovoids of different sizes. Results show that the displacements are significantly different for variant crystallographic directions and these differences are particularly large in bcc metals.