Cr diffusion in α -Al2 O3: Secondary ion mass spectroscopy and first-principles study

Nobuaki Takahashi, Teruyasu Mizoguchi, Tsubasa Nakagawa, Tetsuya Tohei, Isao Sakaguchi, Akihide Kuwabara, Naoya Shibata, Takahisa Yamamoto, Naoki Ohashi, Yuichi Ikuhara

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    6 Citations (Scopus)

    Abstract

    Diffusion in α -Al2 O3 has been extensively investigated for several decades but its atomic-scale mechanism is still in controversy. In the present study, cation diffusion in α -Al2 O3 was investigated by secondary ion mass spectroscopy (SIMS) and first-principles calculations. The SIMS experiment revealed that Cr diffusion in α -Al2 O3 shows a crystallographic orientation dependence. Specifically, Cr diffusion perpendicular to the [0001] direction is more preferable than that parallel to the [0001] direction. It was found by theoretical calculations that both Al and Cr diffusion mainly proceeds via a vacancy rather than an interstitial site. In addition, theoretical calculations predicted that the crystallographic orientation dependence of Cr diffusion is stronger than that of Al diffusion. By examining the atomic structures around the migrating atoms, it was found that the migration energetics are closely related to the interatomic spacing along the migration path.

    Original languageEnglish
    Article number174302
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume82
    Issue number17
    DOIs
    Publication statusPublished - 2010 Nov 11

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics

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