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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885179" target="_blank" >RIV/60076658:12520/13:43885179 - isvavai.cz</a>

Result on the web

<a href="http://www.sciencedirect.com/science/article/pii/S0254058413006226" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0254058413006226</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.matchemphys.2013.08.020" target="_blank" >10.1016/j.matchemphys.2013.08.020</a>

Result language

angličtina

Original language name

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

Original language description

The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = In, 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 (B8(1)) and the tungsten carbides (B-h) are calculated. The elastic constants of TMNs and TMCs compounds inits 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 (nu) are calculated. The

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2013

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Materials Chemistry and Physics

ISSN

0254-0584

e-ISSN

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Volume of the periodical

143

Issue of the periodical within the volume

1

Country of publishing house

CH - SWITZERLAND

Number of pages

16

Pages from-to

93-108

UT code for WoS article

000327684100014

EID of the result in the Scopus database

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