Structure and dynamics of crowdion defects in bcc metals

TL;DR

This paper investigates the structure and movement of crowdion defects in bcc metals, revealing their low energy barriers and proposing a new simulation approach for their rapid diffusion, which impacts material properties under irradiation.

Contribution

It applies the Frenkel-Kontorova model to crowdions and introduces a coarse-grained statistical method for efficient simulation of their fast diffusion.

Findings

Peierls potential for crowdions is in the micro eV range.

Developed a new statistical simulation methodology.

Crowdions diffuse rapidly affecting microstructural evolution.

Abstract

Crowdion defects are produced in body centred cubic metals under irradiation. Their structure and diffusive dynamics play a governing role in microstructural evolution, and hence the mechanical properties of nuclear materials. In this paper we apply the analytical Frenkel-Kontorova model to crowdions and clusters thereof (prismatic dislocation loops) and show that the Peierls potential in which these defects diffuse is remarkably small (in the micro eV range as compared to the eV range for other defects). We also develop a coarse-grained statistical methodology for simulating these fast-diffusing objects in the context of object kinetic Monte Carlo, which is less vulnerable to the low barrier problem than na\"ive stochastic simulation.