Identifying native point defect configurations in α-alumina

Kononov, Alina; Lee, Cheng-Wei; Shapera, Ethan P.; Schleife, André

doi:10.1088/1361-648x/acd3cf

Title: Identifying native point defect configurations in α-alumina

Journal Article · 17 May 2023 · Journal of Physics. Condensed Matter

DOI: https://doi.org/10.1088/1361-648x/acd3cf · OSTI ID:2311420

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Colorado School of Mines, Golden, CO (United States)
Graz Univ. of Technology (Austria)
Univ. of Illinois at Urbana-Champaign, IL (United States)

Intimately intertwined atomic and electronic structures of point defects govern diffusion-limited corrosion and underpin the operation of optoelectronic devices. For some materials, complex energy landscapes containing metastable defect configurations challenge first-principles modeling efforts. Here, we thoroughly reevaluate native point defect geometries for the illustrative case of α-Al₂O₃ by comparing three methods for sampling candidate geometries in density functional theory calculations: displacing atoms near a naively placed defect, initializing interstitials at high-symmetry points of a Voronoi decomposition, and Bayesian optimization. We find symmetry-breaking distortions for oxygen vacancies in some charge states, and we identify several distinct oxygen split-interstitial geometries that help explain literature discrepancies involving this defect. We also report a surprising and, to our knowledge, previously unknown trigonal geometry favored by aluminum interstitials in some charge states. Importantly, these new configurations may have transformative impacts on our understanding of defect migration pathways in aluminum-oxide scales protecting metal alloys from corrosion. Overall, the Voronoi scheme appears most effective for sampling candidate interstitial sites because it always succeeded in finding the lowest-energy geometry identified in this study, although no approach found every metastable configuration. Finally, we show that the position of defect levels within the band gap can depend strongly on the defect geometry, underscoring the need to conduct careful searches for ground-state geometries in defect calculations.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 2311420

Report Number(s):: SAND--2023-04510J

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 33 Vol. 35; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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