Defect interactions with stepped CeO2/SrTiO3 interfaces: Implications for radiation damage evolution and fast ion conduction

Dholabhai, Pratik P.; Aguiar, Jeffery A.; Misra, Amit; Uberuaga, Blas P.

doi:10.1063/1.4876225

Title: Defect interactions with stepped CeO₂/SrTiO₃ interfaces: Implications for radiation damage evolution and fast ion conduction

Journal Article · Tue May 20 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4876225· OSTI ID:1384362

Dholabhai, Pratik P. ^[1]; Aguiar, Jeffery A. ^[1]; Misra, Amit ^[1]; Uberuaga, Blas P. ^[1]

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

Due to reduced dimensions and increased interfacial content, nanocomposite oxides offer improved functionalities in a wide variety of advanced technological applications, including their potential use as radiation tolerant materials. To better understand the role of interface structures in influencing the radiation damage tolerance of oxides, we have conducted atomistic calculations to elucidate the behavior of radiation-induced point defects (vacancies and interstitials) at interface steps in a model CeO₂/SrTiO₃ system. We find that atomic-scale steps at the interface have substantial influence on the defect behavior, which ultimately dictate the material performance in hostile irradiation environments. Distinctive steps react dissimilarly to cation and anion defects, effectively becoming biased sinks for different types of defects. Steps also attract cation interstitials, leaving behind an excess of immobile vacancies. Further, defects introduce significant structural and chemical distortions primarily at the steps. These two factors are plausible origins for the enhanced amorphization at steps seen in our recent experiments. The present work indicates that comprehensive examination of the interaction of radiation-induced point defects with the atomic-scale topology and defect structure of heterointerfaces is essential to evaluate the radiation tolerance of nanocomposites. Finally, our results have implications for other applications, such as fast ion conduction.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Materials at Irradiation and Mechanical Extremes (CMIME)

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

Grant/Contract Number:: 2008LANL1026

OSTI ID:: 1384362

Journal Information:: Journal of Chemical Physics, Vol. 140, Issue 19; Related Information: CMIME partners with Los Alamos National Laboratory (lead); Carnegie Mellon University; University of Illinois, Urbana Champaign; Massachusetts Institute of Technology; University of Nebraska; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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synthesis (novel materials)
synthesis (scalable processing)

Title: Defect interactions with stepped CeO2/SrTiO3 interfaces: Implications for radiation damage evolution and fast ion conduction

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Title: Defect interactions with stepped CeO₂/SrTiO₃ interfaces: Implications for radiation damage evolution and fast ion conduction