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Title: Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study

Abstract

The nucleation and growth of helium (He) bubbles in the bulk and at Σ3 <110> {112} and Σ73b <110> {661} grain boundaries (GBs) in bcc iron have been investigated using molecular dynamics simulations. The results show that a 1/2 <111> {111} dislocation loop is formed with the sequential collection of <111> interstitial crowdions at the periphery of the He cluster and is eventually emitted from the He cluster. Insertion of 45 He atoms into a He cluster leads to the formation of a 1/2 <111> dislocation loop in Σ3 GB. It is of interest to notice that the transition of a dislocation segment through the GB leads to the formation of a step at the GB plane following the loop formation, accounting for the formation of a residual GB defect. A 1/2 <111> loop, with a {110} habit plane, is emitted with further increase of the He bubble size in the Σ3 GB. In contrast, the sequential insertion of He atoms in Σ73b GB continuously emits self-interstitial atoms (SIAs), but these SIAs rearrange at the core of the inherent GB dislocation, instead of forming a dislocation loop, which leads the GB dislocation to propagate along the [1¯1¯ 1 2] direction.more » In the bulk and Σ3 GB, the He bubble exhibits three-dimensionally spherical shape, but it forms longitudinal shape along the dislocation line in the Σ73 GB, a shape commonly observed at GBs in experiments.« less

Authors:
 [1];  [2];  [3];  [4];  [5];  [5];  [5]
  1. Univ. of Electronic Science and Technology of China, Chengdu (China); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Univ. of Michigan, Ann Arbor, MI (United States)
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  4. Univ. of Electronic Science and Technology of China, Chengdu (China)
  5. China Academy of Engineering Physics, Mianyang (China)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1213011
Report Number(s):
PNNL-SA-111327
Journal ID: ISSN 1359-6454; AT2030110
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 97; Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
grain boundaries; atomistic simulation; He bubble growth; Bcc iron; dislocation loops

Citation Formats

Yang, Li, Gao, Fei, Kurtz, Richard J., Zu, Xiaotao, Peng, S. M., Long, X. G., and Zhou, X. S. Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study. United States: N. p., 2015. Web. doi:10.1016/j.actamat.2015.06.055.
Yang, Li, Gao, Fei, Kurtz, Richard J., Zu, Xiaotao, Peng, S. M., Long, X. G., & Zhou, X. S. Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study. United States. https://doi.org/10.1016/j.actamat.2015.06.055
Yang, Li, Gao, Fei, Kurtz, Richard J., Zu, Xiaotao, Peng, S. M., Long, X. G., and Zhou, X. S. 2015. "Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study". United States. https://doi.org/10.1016/j.actamat.2015.06.055.
@article{osti_1213011,
title = {Effects of local structure on helium bubble growth in bulk and at grain boundaries of bcc iron: A molecular dynamics study},
author = {Yang, Li and Gao, Fei and Kurtz, Richard J. and Zu, Xiaotao and Peng, S. M. and Long, X. G. and Zhou, X. S.},
abstractNote = {The nucleation and growth of helium (He) bubbles in the bulk and at Σ3 <110> {112} and Σ73b <110> {661} grain boundaries (GBs) in bcc iron have been investigated using molecular dynamics simulations. The results show that a 1/2 <111> {111} dislocation loop is formed with the sequential collection of <111> interstitial crowdions at the periphery of the He cluster and is eventually emitted from the He cluster. Insertion of 45 He atoms into a He cluster leads to the formation of a 1/2 <111> dislocation loop in Σ3 GB. It is of interest to notice that the transition of a dislocation segment through the GB leads to the formation of a step at the GB plane following the loop formation, accounting for the formation of a residual GB defect. A 1/2 <111> loop, with a {110} habit plane, is emitted with further increase of the He bubble size in the Σ3 GB. In contrast, the sequential insertion of He atoms in Σ73b GB continuously emits self-interstitial atoms (SIAs), but these SIAs rearrange at the core of the inherent GB dislocation, instead of forming a dislocation loop, which leads the GB dislocation to propagate along the [1¯1¯ 1 2] direction. In the bulk and Σ3 GB, the He bubble exhibits three-dimensionally spherical shape, but it forms longitudinal shape along the dislocation line in the Σ73 GB, a shape commonly observed at GBs in experiments.},
doi = {10.1016/j.actamat.2015.06.055},
url = {https://www.osti.gov/biblio/1213011}, journal = {Acta Materialia},
issn = {1359-6454},
number = C,
volume = 97,
place = {United States},
year = {2015},
month = {7}
}