The effects of cation–anion clustering on defect migration in MgAl2O4

Zamora, Richard J.; Voter, Arthur F.; Perez, Danny; Perriot, Romain; Uberuaga, Blas P.

doi:10.1039/C6CP03931F

The effects of cation–anion clustering on defect migration in MgAl₂O₄

Journal Article · Tue Jun 28 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C6CP03931F· OSTI ID:1329597

Zamora, Richard J. ^[1]; Voter, Arthur F. ^[1]; Perez, Danny ^[1]; Perriot, Romain ^[1]; Uberuaga, Blas P. ^[1]

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

Magnesium aluminate spinel (MgAl₂O₄), like many other ceramic materials, offers a range of technological applications, from nuclear reactor materials to military body armor. For many of these applications, it is critical to understand both the formation and evolution of lattice defects throughout the lifetime of the material. We use the Speculatively Parallel Temperature Accelerated Dynamics (SpecTAD) method to investigate the effects of di-vacancy and di-interstitial formation on the mobility of the component defects. From long-time trajectories of the state-to-state dynamics, we characterize the migration pathways of defect clusters, and calculate their self-diffusion constants across a range of temperatures. We find that the clustering of Al and O vacancies drastically reduces the mobility of both defects, while the clustering of Mg and O vacancies completely immobilizes them. For interstitials, we find that the clustering of Mg and O defects greatly reduces O interstitial mobility, but has only a weak effect on Mg. Lastly, these findings illuminate important new details regarding defect kinetics relevant to the application of MgAl₂O₄ in extreme environments.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1329597

Report Number(s):: LA-UR--16-23859

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 29 Vol. 18; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited By (1)

Speculation and replication in temperature accelerated dynamics Zamora, Richard J.; Perez, Danny; Voter, Arthur F. Journal of Materials Research, Vol. 33, Issue 7 https://doi.org/10.1557/jmr.2018.17	journal	February 2018

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