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

页码：217 / 223

页数：7

共 50 条

[1] Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg2O4
Reffas, M.
Bouhemadou, A.
Khenata, R.
Ouahrani, T.
Bin-Omran, S.
PHYSICA B-CONDENSED MATTER, 2010, 405 (18) : 4079 - 4085
[2] Electronic, optical, elastic, thermoelectric and thermodynamic properties of the spinel oxides ZnRh2O4 and CdRh2O4
Bouhemadou, A.
Allali, D.
Boudiaf, K.
Al Qarni, B.
Bin-Omran, S.
Khenata, R.
Al-Douri, Y.
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 774 : 299 - 314
[3] 纳米SnZn2O4的制备及工艺优化
万飞
电子元件与材料, 2015, 34 (03) : 101 - 102
[4] Thermodynamic properties of NiCr2O4-NiFe2O4 spinel solid solution
Park, BH
Kim, DS
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 1999, 20 (08) : 939 - 942
[5] THERMODYNAMIC PROPERTIES OF NICR2O4-NIFE2O4 SPINEL SOLID-SOLUTION
PARK, BH
SUITO, H
THERMOCHIMICA ACTA, 1992, 205 : 289 - 298
[6] Structural, electronic and optical properties of spinel oxides ZnAl2O4, ZnGa2O4 and ZnIn2O4
Zerarga, F.
Bouhernadou, A.
Khenata, R.
Bin-Omran, S.
SOLID STATE SCIENCES, 2011, 13 (08) : 1638 - 1648
[7] Electronic Band Structure and Optical Parameters of Spinel SnMg2O4 by Modified Becke-Johnson Potential
Yousaf, Masood
Saeed, M. A.
Isa, Ahmad Radzi Mat
Shaari, Amiruddin
Aliabad, H. A. Rahnamaye
CHINESE PHYSICS LETTERS, 2012, 29 (10)
[8] THERMODYNAMIC PROPERTIES OF FE3O4-FEV2O4 AND FE3O4-FECR2O4 SPINEL SOLID-SOLUTIONS
PETRIC, A
JACOB, KT
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1982, 65 (02) : 117 - 123
[9] THERMODYNAMIC PROPERTIES OF THE MGAL2O4-MNAL2O2 SPINEL SOLID-SOLUTION
ZHAO, YH
MORITA, K
SANO, N
METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 1995, 26 (05): : 1013 - 1017
[10] Thermodynamic Properties of Spinel MgAl2O4: A Mass Spectrometric Study
Shornikov, S. I.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 91 (02) : 287 - 294

← 1 2 3 4 5 →