Atomistic Simulations of Helium Clustering and Grain Boundary Reconstruction in Alpha-Iron
Abstract
The accumulation and clustering of He atoms at Σ3 <110> {112} and Σ73b<110>{661} grain boundaries (GBs) in bcc Fe, as well as their effects on GB reconstruction, have been investigated using atomic-level computer simulations. The accumulation of He atoms and the evolution of the GB structure all depend on local He concentration, temperature and the original GB structure. At a local He concentration of 1%, small He clusters are formed in the Σ3 GB, accompanied by the emission of single self-interstitial Fe atoms (SIAs). At a He concentration of 5%, a large number of SIAs are emitted from He clusters in the Σ3 GB and collect at the periphery of these clusters. The SIAs eventually form <100> dislocation loops between two He clusters. It is likely that impurities may promote the formation of <100> loops and enhance their stabilities in α-Fe. At a He concentration of 10%, the large number of emitted SIAs are able to rearrange themselves, forming a new GB plane within the Σ3 GB, which results in self-healing of the GB and leads to GB migration. In contrast to the Σ3 GB, He clusters are mainly formed along the GB dislocation lines in the Σ73b, and themore »
- Authors:
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1167598
- Report Number(s):
- PNNL-SA-105216
AT6020100
- DOE Contract Number:
- AC05-76RL01830
- Resource Type:
- Journal Article
- Journal Name:
- Acta Materialia, 82:275-286
- Additional Journal Information:
- Journal Name: Acta Materialia, 82:275-286
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Yang, Li, Gao, Fei, Kurtz, Richard J., and Zu, Xiaotao. Atomistic Simulations of Helium Clustering and Grain Boundary Reconstruction in Alpha-Iron. United States: N. p., 2015.
Web. doi:10.1016/j.actamat.2014.09.015.
Yang, Li, Gao, Fei, Kurtz, Richard J., & Zu, Xiaotao. Atomistic Simulations of Helium Clustering and Grain Boundary Reconstruction in Alpha-Iron. United States. https://doi.org/10.1016/j.actamat.2014.09.015
Yang, Li, Gao, Fei, Kurtz, Richard J., and Zu, Xiaotao. 2015.
"Atomistic Simulations of Helium Clustering and Grain Boundary Reconstruction in Alpha-Iron". United States. https://doi.org/10.1016/j.actamat.2014.09.015.
@article{osti_1167598,
title = {Atomistic Simulations of Helium Clustering and Grain Boundary Reconstruction in Alpha-Iron},
author = {Yang, Li and Gao, Fei and Kurtz, Richard J. and Zu, Xiaotao},
abstractNote = {The accumulation and clustering of He atoms at Σ3 <110> {112} and Σ73b<110>{661} grain boundaries (GBs) in bcc Fe, as well as their effects on GB reconstruction, have been investigated using atomic-level computer simulations. The accumulation of He atoms and the evolution of the GB structure all depend on local He concentration, temperature and the original GB structure. At a local He concentration of 1%, small He clusters are formed in the Σ3 GB, accompanied by the emission of single self-interstitial Fe atoms (SIAs). At a He concentration of 5%, a large number of SIAs are emitted from He clusters in the Σ3 GB and collect at the periphery of these clusters. The SIAs eventually form <100> dislocation loops between two He clusters. It is likely that impurities may promote the formation of <100> loops and enhance their stabilities in α-Fe. At a He concentration of 10%, the large number of emitted SIAs are able to rearrange themselves, forming a new GB plane within the Σ3 GB, which results in self-healing of the GB and leads to GB migration. In contrast to the Σ3 GB, He clusters are mainly formed along the GB dislocation lines in the Σ73b, and the emitted SIAs accumulate at the cores of the GB dislocations, leading to the climb of the dislocations within the GB plane. As compared to bulk Fe, a higher number density of clusters form at GBs, but the average cluster size is smaller. The product of cluster density and average cluster size is roughly constant at a given He level, and is about the same in bulk and GB regions and varies linearly with the He concentration.},
doi = {10.1016/j.actamat.2014.09.015},
url = {https://www.osti.gov/biblio/1167598},
journal = {Acta Materialia, 82:275-286},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}