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Title: The effects of cation–anion clustering on defect migration in MgAl 2O 4

Abstract

Magnesium aluminate spinel (MgAl 2O 4), 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 MgAl 2O 4 in extreme environments.

Authors:
 [1];  [1];  [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1329597
Report Number(s):
LA-UR-16-23859
Journal ID: ISSN 1463-9076; PPCPFQ
Grant/Contract Number:
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 18; Journal Issue: 29; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; material science

Citation Formats

Zamora, Richard J., Voter, Arthur F., Perez, Danny, Perriot, Romain, and Uberuaga, Blas P. The effects of cation–anion clustering on defect migration in MgAl2O4. United States: N. p., 2016. Web. doi:10.1039/C6CP03931F.
Zamora, Richard J., Voter, Arthur F., Perez, Danny, Perriot, Romain, & Uberuaga, Blas P. The effects of cation–anion clustering on defect migration in MgAl2O4. United States. doi:10.1039/C6CP03931F.
Zamora, Richard J., Voter, Arthur F., Perez, Danny, Perriot, Romain, and Uberuaga, Blas P. Tue . "The effects of cation–anion clustering on defect migration in MgAl2O4". United States. doi:10.1039/C6CP03931F. https://www.osti.gov/servlets/purl/1329597.
@article{osti_1329597,
title = {The effects of cation–anion clustering on defect migration in MgAl2O4},
author = {Zamora, Richard J. and Voter, Arthur F. and Perez, Danny and Perriot, Romain and Uberuaga, Blas P.},
abstractNote = {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.},
doi = {10.1039/C6CP03931F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 29,
volume = 18,
place = {United States},
year = {Tue Jun 28 00:00:00 EDT 2016},
month = {Tue Jun 28 00:00:00 EDT 2016}
}

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