First principles calculation of the stacking fault in (111) low-temperature metastable alumina
- Authors: Papulovskiy E.S.1,2, Shubin A.A.1,2, Lapina O.B.1,2
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Affiliations:
- Boreskov Institute of Catalysis, Siberian Branch
- Novosibirsk National Research State University
- Issue: Vol 57, No 2 (2016)
- Pages: 294-300
- Section: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/159393
- DOI: https://doi.org/10.1134/S0022476616020086
- ID: 159393
Cite item
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.
Keywords
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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