Uranium vacancy mobility at the Σ5 symmetric tilt and Σ5 twist grain boundaries in UO₂

Uberuaga, Blas Pedro; Andersson, David A.

doi:10.1016/j.commatsci.2015.06.017

Title: Uranium vacancy mobility at the Σ5 symmetric tilt and Σ5 twist grain boundaries in UO₂

Journal Article · Thu Oct 01 00:00:00 EDT 2015 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2015.06.017· OSTI ID:1221567

Uberuaga, Blas Pedro ^[1]; Andersson, David A. ^[1]

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

Ionic transport at grain boundaries in oxides dictates a number of important phenomena, from ionic conductivity to sintering to creep. For nuclear fuels, it also influences fission gas bubble nucleation and growth. Here, using a combination of atomistic calculations and object kinetic Monte Carlo (okMC) simulations, we examine the kinetic pathways associated with uranium vacancies at two model grain boundaries in UO₂. The barriers for vacancy motion were calculated using the nudged elastic band method at all uranium sites at each grain boundary and were used as the basis of the okMC simulations. For both boundaries considered – a simple tilt and a simple twist boundary – the mobility of uranium vacancies is significantly higher than in the bulk. For the tilt boundary, there is clearly preferred migration along the tilt axis as opposed to in the perpendicular direction while, for the twist boundary, migration is essentially isotropic within the boundary plane. These results show that cation defect mobility in fluorite-structured materials is enhanced at certain types of grain boundaries and is dependent on the boundary structure with the tilt boundary exhibiting higher rates of migration than the twist boundary.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1221567

Alternate ID(s):: OSTI ID: 1250297

Report Number(s):: LA-UR-15-22895; PII: S0927025615003766

Journal Information:: Computational Materials Science, Vol. 108, Issue Part A; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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