Defect interactions with stepped CeO{sub 2}/SrTiO{sub 3} interfaces: Implications for radiation damage evolution and fast ion conduction

Aguiar, Jeffery A.; Misra, Amit

doi:10.1063/1.4876225

Title: Defect interactions with stepped CeO{sub 2}/SrTiO{sub 3} interfaces: Implications for radiation damage evolution and fast ion conduction

Journal Article · Wed May 21 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4876225· OSTI ID:22254856

Aguiar, Jeffery A.; Misra, Amit ^[1]

Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (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 CeO{sub 2}/SrTiO{sub 3} 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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OSTI ID:: 22254856

Journal Information:: Journal of Chemical Physics, Vol. 140, Issue 19; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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