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

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Main Authors: Abdelmadjid, Bouhemadou, Gökay, Uǧur, Şule, Uǧur, S., Al-Essa, Mohamed Amine, Ghebouli, Rabah, Khenata, Prof. Dr., Saad, Binomran, Yarub, Al-Douri, Assoc. Prof. Dr.
Other Authors: a_bouhemadou@yahoo.fr
Format: Article
Language:English
Published: Elsevier B.V. 2014
Subjects:
Spinel sulfides
Ab initio calculations
Elastic constants
Pressure effect
Thermal effect
Thermodynamic properties
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32903
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spelling my.unimap-329032014-03-20T04:28:25Z Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects Abdelmadjid, Bouhemadou Gökay, Uǧur Şule, Uǧur S., Al-Essa Mohamed Amine, Ghebouli Rabah, Khenata, Prof. Dr. Saad, Binomran Yarub, Al-Douri, Assoc. Prof. Dr. a_bouhemadou@yahoo.fr khenata_rabah@yahoo.fr somran@ksu.edu.sa yarub@unimap.edu.my Spinel sulfides Ab initio calculations Elastic constants Pressure effect Thermal effect Thermodynamic properties Link to publisher's homepage at http://www.elsevier.com 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 CdSc 2S4 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. 2014-03-20T04:28:25Z 2014-03-20T04:28:25Z 2013 Article Computational Materials Science, vol. 70, 2013, pages 107-113 0927-0256 http://www.sciencedirect.com/science/article/pii/S0927025613000086 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32903 en Elsevier B.V.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Spinel sulfides
Ab initio calculations
Elastic constants
Pressure effect
Thermal effect
Thermodynamic properties
spellingShingle Spinel sulfides
Ab initio calculations
Elastic constants
Pressure effect
Thermal effect
Thermodynamic properties
Abdelmadjid, Bouhemadou
Gökay, Uǧur
Şule, Uǧur
S., Al-Essa
Mohamed Amine, Ghebouli
Rabah, Khenata, Prof. Dr.
Saad, Binomran
Yarub, Al-Douri, Assoc. Prof. Dr.
Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
description Link to publisher's homepage at http://www.elsevier.com
author2 a_bouhemadou@yahoo.fr
author_facet a_bouhemadou@yahoo.fr
Abdelmadjid, Bouhemadou
Gökay, Uǧur
Şule, Uǧur
S., Al-Essa
Mohamed Amine, Ghebouli
Rabah, Khenata, Prof. Dr.
Saad, Binomran
Yarub, Al-Douri, Assoc. Prof. Dr.
format Article
author Abdelmadjid, Bouhemadou
Gökay, Uǧur
Şule, Uǧur
S., Al-Essa
Mohamed Amine, Ghebouli
Rabah, Khenata, Prof. Dr.
Saad, Binomran
Yarub, Al-Douri, Assoc. Prof. Dr.
author_sort Abdelmadjid, Bouhemadou
title Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
title_short Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
title_full Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
title_fullStr Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
title_full_unstemmed Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
title_sort elastic and thermodynamic properties of znsc2s4 and cdsc2s4 compounds under pressure and temperature effects
publisher Elsevier B.V.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32903
_version_ 1643797026610085888
score 13.236483

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