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

Scientific Reports
Blas Pedro UberuagaArthur F Voter

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.

References

Apr 20, 2004·Physical Review Letters·B P UberuagaK E Sickafus
May 23, 2013·Nature Communications·Timofey FrolovYuri Mishin
Oct 18, 2014·Scientific Reports·Samrat ChoudhuryBlas Pedro Uberuaga

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Citations

Mar 17, 2016·Annual Review of Chemical and Biomolecular Engineering·Richard J ZamoraArthur F Voter
Sep 23, 2016·Scientific Reports·F García FerréF Di Fonzo
Mar 21, 2017·Scientific Reports·Jongjin KimSeungbum Hong
Jun 11, 2016·Physical Chemistry Chemical Physics : PCCP·Sanchita DeyRicardo H R Castro
Jan 30, 2016·Nature Communications·A VattréM J Demkowicz
Mar 1, 2018·Scientific Reports·Hao Jiang, Izabela Szlufarska
Sep 6, 2019·Scientific Reports·Graham RobertsYuanyuan Zhu
Jun 24, 2020·Scientific Reports·F Di GioacchinoW J Clegg
Jul 15, 2017·Scientific Reports·Steven J BrewerNazanin Bassiri-Gharb
Feb 12, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Yohandys A Zulueta, Minh Tho Nguyen

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