First Principles Calculation of the Stacking Fault in (111) Low-Temperature Metastable Alumina | Sciact - CRIS-system of Boreskov Institute of Catalysis

First Principles Calculation of the Stacking Fault in (111) Low-Temperature Metastable Alumina Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 2016, Volume: 57, Number: 2, Pages: 294-300 Pages count : 7 DOI: 10.1134/S0022476616020086

Funding (1)

Russian Science Foundation

14-23-00037

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.

Papulovskiy E.S. , Shubin A.A. , Lapina O.B.
First Principles Calculation of the Stacking Fault in (111) Low-Temperature Metastable Alumina
Journal of Structural Chemistry. 2016. V.57. N2. P.294-300. DOI: 10.1134/S0022476616020086 WOS Scopus РИНЦ ANCAN OpenAlex

Папуловский Е.С. , Шубин А.А. , Лапина О.Б.
Расчет стыковки нанокристаллических блоков по грани (111) в низкотемпературных метастабильных оксидах алюминия
Журнал структурной химии. 2016. Т.57. №2. С.311-317. DOI: 10.15372/JSC20160208RSCI РИНЦ OpenAlex

Submitted:	Oct 24, 2015
Published print:	Mar 1, 2016
Published online:	May 25, 2016

Web of science:	WOS:000376759800008
Scopus:	2-s2.0-84971671359
Elibrary:	27098462
Chemical Abstracts:	2016:865528
Chemical Abstracts (print):	171:296418
OpenAlex:	W2396686943

DB	Citing
Web of science	4
Scopus	4
Elibrary	3
OpenAlex	4