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First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)

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Main Authors:	Rached, Habib, Rached, Djamel, Benalia, S., Ali Hussain, Reshak, Prof. Dr., Rabah, M. Zouaoui, Rabah, Khenata, Prof. Dr., Bin-Omran, S.
Other Authors:	habib_rached@yahoo.fr
Format:	Article
Language:	English
Published:	Elsevier Ltd. 2014
Subjects:	A. Carbides A. Nitrides C. Ab initio calculations C. Hardness D. Band-structure D. Elastic properties
Online Access:	http://dspace.unimap.edu.my:80/dspace/handle/123456789/35391
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spelling	my.unimap-353912014-06-11T10:58:28Z First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs) Rached, Habib Rached, Djamel Benalia, S. Ali Hussain, Reshak, Prof. Dr. Rabah, M. Zouaoui Rabah, Khenata, Prof. Dr. Bin-Omran, S. habib_rached@yahoo.fr rachdj@yahoo.fr maalidph@yahoo.co.uk khenata_rabah@yahoo.fr A. Carbides A. Nitrides C. Ab initio calculations C. Hardness D. Band-structure D. Elastic properties Link to publisher's homepage at www.elsevier.com The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = Ir, Os, Re, W and Ta) and 5d transition metal monocarbides (TMCs) XC with (X = Ir, Os, Re and Ta) were investigated using the full-potential linear muffin-tin orbital (FP-LMTO) method, in the framework of the density functional theory (DFT) within the local density approximation (LDA) for the exchange correlation functional. The ground state quantities such as the lattice parameter, bulks modulus and its pressure derivatives for the six considered crystal structures, Rock-salt (B1), CsCl (B2), zinc-blend (B3), Wurtzite (B4), NiAs (B81) and the tungsten carbides (Bh) are calculated. The elastic constants of TMNs and TMCs compounds in its different stable phases are determined by using the total energy variation with strain technique. The elastic modulus for polycrystalline materials, shear modulus (G), Young's modulus (E), and Poisson's ratio (ν) are calculated. The Debye temperature (θD) and sound velocities (vm) were also derived from the obtained elastic modulus. The analysis of the hardness of the herein studied compounds classifies OsN - (B4 et B81), ReN - (B81), WN - (B81) and OsC - (B81) as superhard materials. Our results for the band structure and densities of states (DOS), show that TMNs and TMCs compounds in theirs energetically and mechanically stable phase has metallic characteristic with strong covalent nature Metal-Nonmetal elements. 2014-06-11T10:58:28Z 2014-06-11T10:58:28Z 2013-12 Article Materials Chemistry and Physics, vol. 143(1), 2013, pages 93-108 0254-0584 http://www.sciencedirect.com/science/article/pii/S0254058413006226 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35391 10.1016/j.matchemphys.2013.08.020 en Elsevier Ltd.
institution	Universiti Malaysia Perlis
building	UniMAP Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Perlis
content_source	UniMAP Library Digital Repository
url_provider	http://dspace.unimap.edu.my/
language	English
topic	A. Carbides A. Nitrides C. Ab initio calculations C. Hardness D. Band-structure D. Elastic properties
spellingShingle	A. Carbides A. Nitrides C. Ab initio calculations C. Hardness D. Band-structure D. Elastic properties Rached, Habib Rached, Djamel Benalia, S. Ali Hussain, Reshak, Prof. Dr. Rabah, M. Zouaoui Rabah, Khenata, Prof. Dr. Bin-Omran, S. First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
description	Link to publisher's homepage at www.elsevier.com
author2	habib_rached@yahoo.fr
author_facet	habib_rached@yahoo.fr Rached, Habib Rached, Djamel Benalia, S. Ali Hussain, Reshak, Prof. Dr. Rabah, M. Zouaoui Rabah, Khenata, Prof. Dr. Bin-Omran, S.
format	Article
author	Rached, Habib Rached, Djamel Benalia, S. Ali Hussain, Reshak, Prof. Dr. Rabah, M. Zouaoui Rabah, Khenata, Prof. Dr. Bin-Omran, S.
author_sort	Rached, Habib
title	First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
title_short	First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
title_full	First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
title_fullStr	First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
title_full_unstemmed	First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
title_sort	first-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (tmcs) and mononitrides (tmns)
publisher	Elsevier Ltd.
publishDate	2014
url	http://dspace.unimap.edu.my:80/dspace/handle/123456789/35391
_version_	1643797780924203008
score	13.211869

First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)

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