First-principle quantum-chemical calculations of several thermomechanical parameters of beryllium ceramics

First-principle quantum-chemical calculations of several thermomechanical parameters of beryllium... The first-principle quantum-chemical calculations of elastic constants for beryllium oxide and their approximation (the Voigt-Reuss-Hill model) for a polycrystalline material are used to derive quantitative estimates of several thermomechanical parameters of BeO ceramics: isothermal compression coefficient, sound velocity, the Debye temperature, and coefficients of linear and volume temperature expansion, as well as the temperature dependence of molar heat capacity and thermal conductivity. The results are discussed in correlation to available experimental data. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Refractories and Industrial Ceramics Springer Journals

First-principle quantum-chemical calculations of several thermomechanical parameters of beryllium ceramics

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Publisher
Kluwer Academic Publishers-Consultants Bureau
Copyright
Copyright © 2006 by Springer Science+Business Media, Inc.
Subject
Materials Science; Characterization and Evaluation of Materials; Materials Science, general; Ceramics, Glass, Composites, Natural Materials
ISSN
1083-4877
eISSN
1573-9139
D.O.I.
10.1007/s11148-006-0115-9
Publisher site
See Article on Publisher Site

Abstract

The first-principle quantum-chemical calculations of elastic constants for beryllium oxide and their approximation (the Voigt-Reuss-Hill model) for a polycrystalline material are used to derive quantitative estimates of several thermomechanical parameters of BeO ceramics: isothermal compression coefficient, sound velocity, the Debye temperature, and coefficients of linear and volume temperature expansion, as well as the temperature dependence of molar heat capacity and thermal conductivity. The results are discussed in correlation to available experimental data.

Journal

Refractories and Industrial CeramicsSpringer Journals

Published: May 18, 2006

References

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