PNNL

Abstract

Formation energies, binding energies, and migration energies of interstitial He atoms in and near the core of an a/2{110} edge dislocation in alpha-Fe are determined in atomistic simulations using conjugate gradient relaxation and the Dimer method for determining saddle point energies. Results are compared as a function of the proximity of the He to the dislocation core and the excess interstitial volume in regions around the dislocation. Interstitial He atoms have negative binding energy on the compression side of the dislocation and strong positive binding energy on the tension side. Even at low temperatures, interstitial He atoms in the vicinity of the dislocation easily migrate to the dislocation core, where they form crowdion interstitials oriented along the close-packed slip direction, with binding energies in excess of 2 eV. Crowdion interstitial He atoms diffuse along the core, transverse to the crowdion direction, with a migration energy of 0.4-0.5 eV.