FIRST PRINCIPLES CALCULATION OF THE STACKING FAULT IN (111) LOW- TEMPERATURE METASTABLE ALUMINA
E. S. Papulovskiy1,2, A. A. Shubin1,2, O. B. Lapina1,2
1Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: удельная поверхностная энергия, Al ЯМР
, AlO, surface energy
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.
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