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Title: Modeling radiation damage near grain boundary in helium-doped α-iron

Molecular dynamics (MD) simulations are performed to investigate how Σ3<110> (121) symmetric tilt grain boundary (GB) affects point defects and defect clusters in He-doped α-iron at 300 K in picosecond time scales. Molecular statics calculations are also performed and show that the formation energy is reduced in the GB, and the GB acts as a good sink for point defects especially for interstitial He and self-interstitial atoms (SIAs). It is observed that the average size of HenVm (m>n) clusters becomes smaller in the GB-containing Fe system. It is also found that the number of HenV (n=2, 3) clusters in the GB region decreases, while the number of the HeV clusters increases. The GBs loaded with substitutional or interstitial helium atoms are found to facilitate the growth of helium clusters in the GB region.
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Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0168-583X; AT6020100
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms; Journal Volume: 332; Journal Issue: C
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE Grain boundary; Radiation damage; He-vacancy clusters