Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects

被引：19

作者：

Bouhemadou, A. ^{[1
]}

Ugur, G. ^{[2
]}

Ugur, S. ^{[2
]}

Al-Essa, S. ^{[3
]}

Ghebouli, M. A. ^{[4
]}

Khenata, R. ^{[5
]}

Bin-Omran, S. ^{[3
]}

Al-Douri, Y. ^{[6
]}

机构：

[1] Univ Setif, Fac Sci, Dept Phys, Lab Developing New Mat & Their Characterizat, Setif 19000, Algeria

[2] Gazi Univ, Fac Sci, Dept Phys, TR-06500 Ankara, Turkey

[3] King Saud Univ, Coll Sci, Dept Phys & Astron, Riyadh 11451, Saudi Arabia

[4] Univ Bordj Bou Arreridj, Dept Phys, Bordj Bou Arreridj 34000, Algeria

[5] Univ Mascara, Dept Technol, Lab Phys Quant & Modelisat Math LPQ3M, Mascara 29000, Algeria

[6] Univ Malaysia Perlis, Inst Nano Elect Engn, Kangar 01000, Perlis, Malaysia

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 70卷

关键词：

Spinel sulfides; Ab initio calculations; Elastic constants; Thermodynamic properties; Pressure effect; Thermal effect; AB-INITIO; AL; 1ST-PRINCIPLES; CRYSTALS;

D O I：

10.1016/j.commatsci.2013.01.004

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Results of ab initio calculations of the lattice parameter, elastic constants and some thermodynamic parameters in a wide range of pressures and temperatures are reported for the ZnSc2S4 and CdSc2S4 cubic spinels. The calculated equilibrium lattice parameters are compared with available experimental data. Elastic constants and some related properties for single-crystal and polycrystalline have been calculated at zero pressure and zero temperature using the analysis of changes in calculated stresses resulting from changes in strain. Evolution of the elastic constant with pressure and temperature is predicted. From the ab initio calculated total energy versus volume and using the quasi-harmonic Debye model, in which the phononic effects are taken into account, the evolution of some thermodynamic parameters with temperature and pressure is computed. This is the first quantitative theoretical prediction of the reported properties and it still awaits experimental confirmation. (C) 2013 Elsevier B. V. All rights reserved.

引用

页码：107 / 113

页数：7

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