Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects

TL;DR

This study uses advanced atomistic simulations to explore grain boundary phase transitions in bcc tungsten, revealing new stable structures, phase transitions, and mechanisms of point defect absorption relevant for material properties.

Contribution

It introduces a novel computational approach using USPEX for predicting grain boundary structures, uncovering new phases and transition mechanisms in bcc tungsten.

Findings

Discovery of new high-density low-energy grain boundary structures.

Observation of first-order grain boundary phase transitions.

Identification of a two-step defect absorption process.

Abstract

We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt boundaries in face-centered cu- bic (fcc) copper, we perform a systematic investigation of [100] and [110] symmetric tilt high-angle and low-angle boundaries in bcc tungsten. The structures of these boundaries have been investigated previously by atomistic simulations in several different bcc metals including tungsten using the the {\gamma}-surface method, which has limitations. In this work we use a recently developed computational tool based on the USPEX structure prediction code to perform an evolutionary grand canonical search of GB structure at 0 K. For high-angle [100] tilt boundaries the ground states generated by the evolutionary algorithm agree with the predictions of the {\gamma}-surface method. For the [110] tilt boundaries, the search predicts novel high-density low-energy grain boundary structures and multiple grain boundary phases within the entire misorientation range. Molecular dynamics simulation demonstrate that the new structures are more stable at high temperature. We observe first-order grain boundary phase transitions and investigate how the structural multiplicity affects the mechanisms of the point defect absorption. Specifically, we demonstrate a two-step nucleation process, when initially the point defects are absorbed through a formation of a metastable GB structure with higher density, followed by a transformation of this structure into a GB interstitial loop or a different GB phase.