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

Kada Bidai
  • Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria
  • Other articles by this author:
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/ Mohammed Ameri
  • Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria
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/ Djillali Bensaid
  • Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria
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/ Nour-Eddine Moulay
  • Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria
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/ Y. Al-Douri
  • Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia
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/ Ibrahim Ameri
  • Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria
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Published Online: 2016-08-30 | DOI: https://doi.org/10.1515/msp-2015-0058

Abstract

Structural, elastic and thermodynamic properties of sodium chalcogenides (Na2X, X = S, Se) have been calculated using FP-APW+1o 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 CV and CP, thermal expansion α , entropy S, and Debye temperature θD, at various pressures and temperatures for Na2X compounds. The elastic constants under high pressure and temperature are also calculated and elaborated.

Keywords: sodium chalcogenides; FP-LAPW; GGA; structural properties; elastic constants; thermodynamic properties

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About the article

Received: 2014-11-29

Accepted: 2015-03-14

Published Online: 2016-08-30

Published in Print: 2015-09-01


Citation Information: Materials Science-Poland, Volume 33, Issue 3, Pages 649–659, ISSN (Online) 2083-134X, DOI: https://doi.org/10.1515/msp-2015-0058.

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