The structure and migration of heavily irradiated grain boundaries and dislocations in Ni in the athermal limit

TL;DR

This study uses atomistic modeling to explore how grain boundaries and dislocations in nickel evolve under high radiation doses, revealing steady-state defect structures, migration behaviors, and mechanical property changes.

Contribution

It introduces the creation relaxation algorithm (CRA) for modeling high-dose irradiation effects on grain boundaries and dislocations in Ni, providing new insights into their structural and mechanical evolution.

Findings

Steady-state defect structures are reached under irradiation.

Irradiated dislocations exhibit hardening and increased flow stresses.

GBs show coupled responses like migration, roughening, and energy changes.

Abstract

The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for atomistic modeling of high-dose irradiation in bulk materials to probe the athermal limit of saturation of GB and dislocation core regions under irradiation in FCC Ni. We find that, upon continuously subjecting a single dislocation or GB to Frenkel pair creation in the athermal limit, a local steady state disordered defect structure is reached with excess properties that fluctuate around constant values. Case studies are given for a straight screw dislocation which elongates into a helix under irradiation and several types of low and high angle GBs, which exhibit coupled responses such as absorption of extrinsic dislocations, roughening and migration. A positive correlation is found between initial GB energy and the local steady state GB energy under irradiation across a wide variety of GB types. Metastable GB structures with similar density in the defect core region but different initial configurations are found to converge to the same limiting structure under CRA. The mechanical responses of pristine and irradiated dislocations and GB structures are compared under an applied shear stress. Irradiated screw and edge dislocations are found to exhibit a hardening response, migrating at larger flow stresses than their pristine counterparts. Mobile GBs are found to exhibit softening or hardening responses depending on GB character. Although some GBs recover their initial pristine structures upon migration outside of the radiation zone, many GBs sustain different flow stresses corresponding to altered mobile core structures.