1. bookVolume 33 (2015): Issue 3 (September 2015)
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
access type Open Access

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

Published Online: 30 Aug 2016
Volume & Issue: Volume 33 (2015) - Issue 3 (September 2015)
Page range: 649 - 659
Received: 29 Nov 2014
Accepted: 14 Mar 2015
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
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

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