First principles calculation of the stacking fault in (111) low-temperature metastable alumina


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Abstract

Stacking faults along the (111) direction in low-temperature metastable aluminum oxide (η-Al2O3 and χ-Al2O3) are studied using density functional theory (DFT). The surface energy of Al2O3 (111) is calculated; the intermediate layer between crystalline domains is considered; the 27Al nuclear quadrupole coupling constants are determined.

About the authors

E. S. Papulovskiy

Boreskov Institute of Catalysis, Siberian Branch; Novosibirsk National Research State University

Email: olga@catalysis.ru
Russian Federation, Novosibirsk; Novosibirsk

A. A. Shubin

Boreskov Institute of Catalysis, Siberian Branch; Novosibirsk National Research State University

Email: olga@catalysis.ru
Russian Federation, Novosibirsk; Novosibirsk

O. B. Lapina

Boreskov Institute of Catalysis, Siberian Branch; Novosibirsk National Research State University

Author for correspondence.
Email: olga@catalysis.ru
Russian Federation, Novosibirsk; Novosibirsk

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