FP-LAPW investigation of mechanical and thermodynamic properties of Na2X (X = S and Se) under pressure and temperature effects

Bidai, K.; Ameri, M.; Bensaid, D; Moulay, N. E.; Al-Douri, Y.; Ameri, I.

doi:10.1515/msp-2015-0058

Artykuł - szczegóły

Tytuł artykułu

FP-LAPW investigation of mechanical and thermodynamic properties of Na2X (X = S and Se) under pressure and temperature effects

Autorzy

Bidai K. , Ameri M. , Bensaid D , Moulay N. E. , Al-Douri Y. , Ameri I.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2015-0058

Warianty tytułu

Języki publikacji

Abstrakty

Structural, elastic and thermodynamic properties of sodium chalcogenides (Na₂X, X = S, Se) have been calculated using FP-APW+lo method. The ground state lattice parameter, bulk moduli have been obtained. The Zener anisotropy factor, Poisson’s ratio, shear modulus, Young’s modulus, have also been calculated. The calculated structural and elastic constants are in good agreement with the available data. We also determined the thermodynamic properties, such as heat capacities C_v and C_p, thermal expansion α, entropy S, and Debye temperature Θ_D, at various pressures and temperatures for Na₂X compounds. The elastic constants under high pressure and temperature are also calculated and elaborated.

Słowa kluczowe

sodium chalcogenides FP-LAPW GGA structural properties elastic constants thermodynamic properties

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2015

Tom

Vol. 33, No. 3

Strony

649--659

Opis fizyczny

Bibliogr. 70 poz., rys., tab.

Twórcy

autor

Bidai K.

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Ameri M.

ttnsameri@yahoo.fr

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Bensaid D

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Moulay N. E.

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Al-Douri Y.

Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia

autor

Ameri I.

Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

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Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-e7f7db5f-fe8d-421e-8697-f99711ca453d