<abstract xmlns="http://www.w3.org/1999/xhtml"> 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.</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.

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

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

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

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

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Structural, elastic and thermodynamic properties of sodium chalcogenides (Na2X, X = S, Se) have been calculated using FP-APW+1o method. The ground state...

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

Publicado en línea: 30 ago 2016

Páginas: 649 - 659

Recibido: 29 nov 2014

Aceptado: 14 mar 2015

DOI: https://doi.org/10.1515/msp-2015-0058

Palabras clave
sodium chalcogenides, FP-LAPW, GGA, structural properties, elastic constants, thermodynamic properties

© 2016

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Publicado en línea: 30 ago 2016

Páginas: 649 - 659

Recibido: 29 nov 2014

Aceptado: 14 mar 2015

DOI: https://doi.org/10.1515/msp-2015-0058

Palabras clavesodium chalcogenides, FP-LAPW, GGA, structural properties, elastic constants, thermodynamic properties

© 2016

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Palabras clave
sodium chalcogenides, FP-LAPW, GGA, structural properties, elastic constants, thermodynamic properties