Effect of strain and temperature on the threshold displacement energy in body-centered cubic iron

TL;DR

This study uses molecular dynamics simulations to analyze how strain and temperature variations affect the threshold displacement energy in body-centered cubic iron, which is crucial for understanding irradiation effects.

Contribution

It provides new quantitative insights into how strain and temperature influence the TDE in BCC iron, aiding more accurate irradiation damage predictions.

Findings

Strain decreases TDE by up to 14 eV.

Temperature increase raises TDE by up to 9 eV.

TDE varies significantly with crystallographic direction.

Abstract

The threshold displacement energy (TDE) is the minimum amount of kinetic energy required to displace an atom from its lattice site. The magnitude of the TDE displays significant variance as a function of the crystallographic direction, system temperature and applied strain, among a variety of other factors. It is critically important to determine an accurate value of the TDE in order to calculate the total number of displacements due to a given irradiation condition, and thus to understand the materials response to irradiation. In this study, molecular dynamics simulations have been performed to calculate the threshold displacement energy in body-centered cubic iron as a function of strain and temperature. With applied strain, a decrease of the TDE of up to approximately 14 eV was observed. A temperature increase from 300 K to 500 K can result in an increase of the TDE of up to approximately 9 eV.