Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations
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 th...
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my.utm.749212018-03-21T00:39:22Z http://eprints.utm.my/id/eprint/74921/ Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations Al Qaisi, S. Abu Jafar, M. S. Gopir, G. K. Ahmed, R. Omran, S. Jaradat, R. Dahliah, D. Khenata, R. QC Physics 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. Elsevier B.V. 2017 Article PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/74921/1/RAhmed_StructuralElasticMechanicalandThermodynamicProperties.pdf Al Qaisi, S. and Abu Jafar, M. S. and Gopir, G. K. and Ahmed, R. and Omran, S. and Jaradat, R. and Dahliah, D. and Khenata, R. (2017) Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations. Results in Physics, 7 . pp. 709-714. ISSN 2211-3797 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85011811003&doi=10.1016%2fj.rinp.2017.01.027&partnerID=40&md5=bc66c103585ba3eea8c1c5739ca4e32b |
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QC Physics Al Qaisi, S. Abu Jafar, M. S. Gopir, G. K. Ahmed, R. Omran, S. Jaradat, R. Dahliah, D. Khenata, R. Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations |
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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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Article |
author |
Al Qaisi, S. Abu Jafar, M. S. Gopir, G. K. Ahmed, R. Omran, S. Jaradat, R. Dahliah, D. Khenata, R. |
author_facet |
Al Qaisi, S. Abu Jafar, M. S. Gopir, G. K. Ahmed, R. Omran, S. Jaradat, R. Dahliah, D. Khenata, R. |
author_sort |
Al Qaisi, S. |
title |
Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations |
title_short |
Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations |
title_full |
Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations |
title_fullStr |
Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations |
title_full_unstemmed |
Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations |
title_sort |
structural, elastic, mechanical and thermodynamic properties of terbium oxide: first-principles investigations |
publisher |
Elsevier B.V. |
publishDate |
2017 |
url |
http://eprints.utm.my/id/eprint/74921/1/RAhmed_StructuralElasticMechanicalandThermodynamicProperties.pdf http://eprints.utm.my/id/eprint/74921/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-85011811003&doi=10.1016%2fj.rinp.2017.01.027&partnerID=40&md5=bc66c103585ba3eea8c1c5739ca4e32b |
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1643656972146311168 |