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Structural, Mechanical and Thermodynamic Properties Under Pressure Effect of Rubidium Telluride: First Principle Calculations

Bidai K., Ameri M., Ameri I., Bensaid D, Slamani A., Zaoui A., Al-Douri Y.

Archives of Metallurgy and Materials

2017

Vol. 62, iss. 2A

865--871

First-principles density functional theory calculations have been performed to investigate the structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite (anti-CaF2-type) structure. The calculated ground-state properties of Rb2Te compound such as equilibrium lattice parameter and bulk moduli are investigated by generalized gradient approximation (GGA-PBE) that are based on the optimization of total energy. The elastic constants, Young’s and shear modulus, Poisson ratio, have also been calculated. Our results are in reasonable agreement with the available theoretical and experimental data. The pressure dependence of elastic constant and thermodynamic quantities under high pressure are also calculated and discussed.

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.

Materials Science Poland

2015

Vol. 33, No. 3

649--659

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 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.