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External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)

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Main Authors: Seddik, T., Rabah, Khenata, Prof. Dr., Abdelmadjid, Bouhemadou, Guechi, N., Sayede, Adlane D., Varshney, Dinesh, Yarub, Al-Douri, Assoc. Prof. Dr., Ali Hussain, Reshak, Prof. Dr., Bin-Omran, S.
Other Authors: khenata_rabah@yahoo.fr
Format: Article
Language:English
Published: Elsevier B.V. 2014
Subjects:
Elastic constants
FP-LAPW
GGA
Structural properties
Thermodynamic properties
Yttrium monodialcogenides
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35399
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spelling my.unimap-353992014-06-11T14:41:51Z External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te) Seddik, T. Rabah, Khenata, Prof. Dr. Abdelmadjid, Bouhemadou Guechi, N. Sayede, Adlane D. Varshney, Dinesh Yarub, Al-Douri, Assoc. Prof. Dr. Ali Hussain, Reshak, Prof. Dr. Bin-Omran, S. khenata_rabah@yahoo.fr yaldouri@yahoo.com maalidph@yahoo.co.uk Elastic constants FP-LAPW GGA Structural properties Thermodynamic properties Yttrium monodialcogenides Link to publisher's homepage at http://www.elsevier.com/ The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: X=S, Se, and Te) in their low-pressure phase (Fm3m) and high-pressure phase (Pm3m). The exchange-correlation potential is treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Temperature dependence of the volume and both adiabatic and isothermal bulk moduli is predicted for a temperature range from 0 to 1200 K for the both phases of the herein considered materials. Furthermore, we have analyzed the thermodynamic properties such as the heat capacities, CV and CP, thermal expansion, a, and Debye temperature, ΦDi under variable pressure and temperature. We have calculated the isothermal elastic constants QjT of the YX monochalcogenides in both NaCl-B1 and CsCl-B2 phases at zero pressure and a temperature range 0-1200 K. The results show that rare earth yttrium monochalcogenides are mechanically stable at high temperature. The elastic anisotropy of all studied materials in the two phases has been studied using three different methods. 2014-06-11T14:41:51Z 2014-06-11T14:41:51Z 2013 Article Physica B: Condensed Matter, vol. 428, 2013, pages 78-88 0921-4526 http://www.sciencedirect.com/science/article/pii/S0921452613004365 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35399 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 Elastic constants
FP-LAPW
GGA
Structural properties
Thermodynamic properties
Yttrium monodialcogenides
spellingShingle Elastic constants
FP-LAPW
GGA
Structural properties
Thermodynamic properties
Yttrium monodialcogenides
Seddik, T.
Rabah, Khenata, Prof. Dr.
Abdelmadjid, Bouhemadou
Guechi, N.
Sayede, Adlane D.
Varshney, Dinesh
Yarub, Al-Douri, Assoc. Prof. Dr.
Ali Hussain, Reshak, Prof. Dr.
Bin-Omran, S.
External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
description Link to publisher's homepage at http://www.elsevier.com/
author2 khenata_rabah@yahoo.fr
author_facet khenata_rabah@yahoo.fr
Seddik, T.
Rabah, Khenata, Prof. Dr.
Abdelmadjid, Bouhemadou
Guechi, N.
Sayede, Adlane D.
Varshney, Dinesh
Yarub, Al-Douri, Assoc. Prof. Dr.
Ali Hussain, Reshak, Prof. Dr.
Bin-Omran, S.
format Article
author Seddik, T.
Rabah, Khenata, Prof. Dr.
Abdelmadjid, Bouhemadou
Guechi, N.
Sayede, Adlane D.
Varshney, Dinesh
Yarub, Al-Douri, Assoc. Prof. Dr.
Ali Hussain, Reshak, Prof. Dr.
Bin-Omran, S.
author_sort Seddik, T.
title External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
title_short External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
title_full External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
title_fullStr External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
title_full_unstemmed External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
title_sort external temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides yx(x=s, se and te)
publisher Elsevier B.V.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35399
_version_ 1643797783818272768
score 13.214268

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