Structural, elastic, mechanical and thermodynamic properties of Terbium oxide

First-principles investigations

Samah Al-Qaisi, M. S. Abu-Jafar, Geri Kibe Gopir, R. Ahmed, S. Bin Omran, Raed Jaradat, Diana Dahliah, R. Khenata

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

First-principles investigations of the Terbium oxide TbO are performed on structural, elastic, mechanical and thermodynamic properties. The investigations are accomplished by employing full potential augmented plane wave FP-LAPW method framed within density functional theory DFT as implemented in the WIEN2k package. The exchange-correlation energy functional, a part of the total energy functional, is treated through Perdew Burke Ernzerhof scheme of the Generalized Gradient Approximation PBEGGA. The calculations of the ground state structural parameters, like lattice constants a0, bulk moduli B and their pressure derivative B′ values, are done for the rock-salt RS, zinc-blende ZB, cesium chloride CsCl, wurtzite WZ and nickel arsenide NiAs polymorphs of the TbO compound. The elastic constants (C11, C12, C13, C33, and C44) and mechanical properties (Young's modulus Y, Shear modulus S, Poisson's ratio σ, Anisotropic ratio A and compressibility β), were also calculated to comprehend its potential for valuable applications. From our calculations, the RS phase of TbO compound was found strongest one mechanically amongst the studied cubic structures whereas from hexagonal phases, the NiAs type structure was found stronger than WZ phase of the TbO. To analyze the ductility of the different structures of the TbO, Pugh's rule (B/SH) and Cauchy pressure (C12–C44) approaches are used. It was found that ZB, CsCl and WZ type structures of the TbO were of ductile nature with the obvious dominance of the ionic bonding while RS and NiAs structures exhibited brittle nature with the covalent bonding dominance. Moreover, Debye temperature was calculated for both cubic and hexagonal structures of TbO in question by averaging the computed sound velocities.

Original languageEnglish
Pages (from-to)709-714
Number of pages6
JournalResults in Physics
Volume7
DOIs
Publication statusPublished - 2017

Fingerprint

terbium
elastic properties
thermodynamic properties
mechanical properties
halites
oxides
Poisson ratio
ductility
acoustic velocity
bulk modulus
cesium
wurtzite
compressibility
lattice parameters
modulus of elasticity
plane waves
zinc
chlorides
specific heat
nickel

Keywords

  • DFT
  • Elastic properties
  • TbO
  • Thermodynamic properties

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Structural, elastic, mechanical and thermodynamic properties of Terbium oxide : First-principles investigations. / Al-Qaisi, Samah; Abu-Jafar, M. S.; Gopir, Geri Kibe; Ahmed, R.; Bin Omran, S.; Jaradat, Raed; Dahliah, Diana; Khenata, R.

In: Results in Physics, Vol. 7, 2017, p. 709-714.

Research output: Contribution to journalArticle

Al-Qaisi, S, Abu-Jafar, MS, Gopir, GK, Ahmed, R, Bin Omran, S, Jaradat, R, Dahliah, D & Khenata, R 2017, 'Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations', Results in Physics, vol. 7, pp. 709-714. https://doi.org/10.1016/j.rinp.2017.01.027
Al-Qaisi, Samah ; Abu-Jafar, M. S. ; Gopir, Geri Kibe ; Ahmed, R. ; Bin Omran, S. ; Jaradat, Raed ; Dahliah, Diana ; Khenata, R. / Structural, elastic, mechanical and thermodynamic properties of Terbium oxide : First-principles investigations. In: Results in Physics. 2017 ; Vol. 7. pp. 709-714.
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AU - Ahmed, R.

AU - Bin Omran, S.

AU - Jaradat, Raed

AU - Dahliah, Diana

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AB - First-principles investigations of the Terbium oxide TbO are performed on structural, elastic, mechanical and thermodynamic properties. The investigations are accomplished by employing full potential augmented plane wave FP-LAPW method framed within density functional theory DFT as implemented in the WIEN2k package. The exchange-correlation energy functional, a part of the total energy functional, is treated through Perdew Burke Ernzerhof scheme of the Generalized Gradient Approximation PBEGGA. The calculations of the ground state structural parameters, like lattice constants a0, bulk moduli B and their pressure derivative B′ values, are done for the rock-salt RS, zinc-blende ZB, cesium chloride CsCl, wurtzite WZ and nickel arsenide NiAs polymorphs of the TbO compound. The elastic constants (C11, C12, C13, C33, and C44) and mechanical properties (Young's modulus Y, Shear modulus S, Poisson's ratio σ, Anisotropic ratio A and compressibility β), were also calculated to comprehend its potential for valuable applications. From our calculations, the RS phase of TbO compound was found strongest one mechanically amongst the studied cubic structures whereas from hexagonal phases, the NiAs type structure was found stronger than WZ phase of the TbO. To analyze the ductility of the different structures of the TbO, Pugh's rule (B/SH) and Cauchy pressure (C12–C44) approaches are used. It was found that ZB, CsCl and WZ type structures of the TbO were of ductile nature with the obvious dominance of the ionic bonding while RS and NiAs structures exhibited brittle nature with the covalent bonding dominance. Moreover, Debye temperature was calculated for both cubic and hexagonal structures of TbO in question by averaging the computed sound velocities.

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