Atomic modeling and prediction of the structure, energy characteristics of point defects, and thermodynamic and elastic properties of the simple and complex beryllium oxides

A set of partially covalent interatomic potentials has been developed with the aim of reproducing the experimentally known crystal structures and predicting the unknown crystal structures and the thermodynamic and elastic properties of bromellite BeO, chrysoberyl BeAl 2 O 4 , and its isostructural a...

Full description

Saved in:
Bibliographic Details
Published inGlass physics and chemistry Vol. 35; no. 6; pp. 613 - 619
Main Authors Eremin, N. N., Gromalova, N. A., Urusov, V. S.
Format Journal Article
LanguageEnglish
Published Dordrecht SP MAIK Nauka/Interperiodica 01.12.2009
Springer Nature B.V
Subjects
Ceramics
Characterization and Evaluation of Materials
Chemistry and Materials Science
Composites
Crystal structure
Glass
Materials Science
Natural Materials
Physical Chemistry
Point defects
Atomic Modeling
Chrysoberyl
Glass Physic
Beryllium
Beryllium Oxide
Online AccessGet full text

Cover

More Information
Summary:A set of partially covalent interatomic potentials has been developed with the aim of reproducing the experimentally known crystal structures and predicting the unknown crystal structures and the thermodynamic and elastic properties of bromellite BeO, chrysoberyl BeAl 2 O 4 , and its isostructural analogs BeCr 2 O 4 and BeFe 2 O 4 . The calculated structural, elastic, and thermodynamic properties of these minerals are in good agreement with the available experimental data. This gives grounds to believe that the prediction of a number of unknown properties of these compounds and the model crystal structure of Fe chrysoberyl are sufficiently reliable. A theoretical analysis of the energy characteristics of the Schottky and Frenkel point defects is carried out for all the substances under investigation.
ISSN:1087-6596
1608-313X
DOI:10.1134/S1087659609060108