Prediction study of the elastic and thermodynamic properties of the SnMg2O4, SnZn2O4 and SnCd2O4 spinel oxides

被引：19
|
作者：
Allali, D. [1 ]
Bouhemadou, A. [1 ]
Zerarga, F. [1 ]
Ghebouli, M. A. [2 ]
Bin-Omran, S. [3 ]
机构：
[1] Univ Setif, Fac Sci, Dept Phys, Lab Developing New Mat & Their Characterizat, Setif 19000, Algeria
[2] Univ Ctr Bordj Bou Arreridj, Dept Phys, Bordj Bou Arreridj 34000, Algeria
[3] King Saud Univ, Coll Sci, Dept Phys & Astron, Riyadh 11451, Saudi Arabia
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 60卷
关键词：
Spinel oxides; Ab initio calculations; Elastic constants; Thermodynamic properties; TRANSPARENT CONDUCTING OXIDES; ELECTRICAL-PROPERTIES; AB-INITIO; THIN-FILM; AL; 1ST-PRINCIPLES; CD2SNO4; PHASE; CDO; GA;
D O I：
10.1016/j.commatsci.2012.03.044
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We have carried out a first-principles density functional study of the structural, elastic and thermodynamic properties for the SnMg2O4, SnZn2O4 and SnCd2O4 cubic normal spinel structures. We have calculated the equilibrium structural parameters: the lattice constant and internal structural parameter. These results agree very well with experimental data. We have investigated the zero-pressure single-crystal and polycrystalline elastic constants and their related properties, confirming prior theoretical results for SnMg2O4 and predicting values for SnZn2O4 and SnCd2O4. The pressure dependence of the elastic constants C-ij can be fit by a straight line over the range 0-30 GPa. Thermal and pressure effects on some macroscopic properties of SnMg2O4, SnZn2O4 and SnCd2O4 are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. (C) 2012 Elsevier B. V. All rights reserved.
引用
收藏
页码：217 / 223
页数：7
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