First-principles calculations of group IIA and group IV impurities in αAl2O3

Toshihiro Futazuka, Ryo Ishikawa, Naoya Shibata, and Yuichi Ikuhara
Phys. Rev. Materials 4, 073602 – Published 6 July 2020

Abstract

αAl2O3 is widely used for high-temperature structural materials in the form of polycrystals, and the physical and chemical properties are significantly influenced by the impurity types and their concentrations. Although the concentrations of some impurities in αAl2O3 have been experimentally investigated, there are no detailed reports on the point-defect structures and their charge states. In this study, we systematically investigate the point-defect structures of native defects, group IIA (Be, Mg, Ca, Sr, and Ba) and group IV (C, Si, Ge, Sn, and Pb) impurities by using Heyd-Scuseria-Ernzerhof hybrid functional combined with a finite-size supercell correction. We found that although the favorable defect types in the group IIA impurities are independent of the atmosphere (or oxygen partial pressure), the impurity defects in group IV show a strong dependence on the atmosphere and the impurity types. On the basis of the defect energetics, we calculate the impurity concentrations as a function of temperature for the respective extreme conditions. This could be useful for controlling the properties of αAl2O3, especially sintering behaviors.

    • Received 25 March 2020
    • Revised 20 May 2020
    • Accepted 23 June 2020

    DOI:https://doi.org/10.1103/PhysRevMaterials.4.073602

    ©2020 American Physical Society

    Physics Subject Headings (PhySH)

    1. Research Areas
    1. Physical Systems
    Condensed Matter, Materials & Applied Physics

    Authors & Affiliations

    Toshihiro Futazuka1, Ryo Ishikawa1,2,*, Naoya Shibata1,3, and Yuichi Ikuhara1,3,†

    • 1Institute of Engineering Innovation, University of Tokyo, Bunkyo, Tokyo, 113–8656, Japan
    • 2PRESTO, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan
    • 3Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, Aichi 456–8587, Japan

    • *ishikawa@sigma.t.u-tokyo.ac.jp
    • ikuhara@sigma.t.u-tokyo.ac.jp

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    Issue

    Vol. 4, Iss. 7 — July 2020

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