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Title: The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

Abstract

Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus, sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary.

Authors:
 [1];  [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Materials at Irradiation and Mechanical Extremes (CMIME); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Center for Materials at Irradiation and Mechanical Extremes
OSTI Identifier:
1190482
Grant/Contract Number:  
AC52-06NA25396; 2008LANL1026
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Uberuaga, Blas Pedro, Vernon, Louis J., Martinez, Enrique, and Voter, Arthur F. The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency. United States: N. p., 2015. Web. doi:10.1038/srep09095.
Uberuaga, Blas Pedro, Vernon, Louis J., Martinez, Enrique, & Voter, Arthur F. The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency. United States. doi:https://doi.org/10.1038/srep09095
Uberuaga, Blas Pedro, Vernon, Louis J., Martinez, Enrique, and Voter, Arthur F. Fri . "The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency". United States. doi:https://doi.org/10.1038/srep09095. https://www.osti.gov/servlets/purl/1190482.
@article{osti_1190482,
title = {The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency},
author = {Uberuaga, Blas Pedro and Vernon, Louis J. and Martinez, Enrique and Voter, Arthur F.},
abstractNote = {Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus, sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary.},
doi = {10.1038/srep09095},
journal = {Scientific Reports},
number = ,
volume = 5,
place = {United States},
year = {2015},
month = {3}
}

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Cited by: 32 works
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    Works referencing / citing this record:

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