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

Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; Voter, Arthur F.

doi:10.1038/srep09095

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

Journal Article · Fri Mar 13 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep09095· OSTI ID:1190482

Uberuaga, Blas Pedro ^[1]; Vernon, Louis J. ^[1]; Martinez, Enrique ^[1]; Voter, Arthur F. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Materials at Irradiation and Mechanical Extremes (CMIME); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Center for Materials at Irradiation and Mechanical Extremes

Grant/Contract Number:: AC52-06NA25396; 2008LANL1026

OSTI ID:: 1190482

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 103 works

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