First-Principles Calculations of Transition Metal Nitrides TiN and NbN

Abstract:

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First-principles study of elastic modulus, shear modulus and some other elastic parameters of TiN and NbN are reported using the plane-wave pseudopotential density functional theory method in this paper. The calculated lattice and elastic constants are in good agreement with the experimental data and other theoretical results. The band structure and density of states of these two compounds were obtained, which show that the mainly contribution on pseudopotential calculations of the density of states of TiN is Ti-3d orbital and N-2p orbital, while TiN is the Nb-4d orbit and B-2p orbit, TiN with higher conductivity; Pugh empirical criterion shows that TiN and NbN are both brittle compounds, and NbN is more brittle than TiN.

Info:

Periodical:

Advanced Materials Research (Volumes 150-151)

Edited by:

Jinglong Bu, Zhengyi Jiang and Sihai Jiao

Pages:

174-177

DOI:

10.4028/www.scientific.net/AMR.150-151.174

Citation:

F.Y. Xue et al., "First-Principles Calculations of Transition Metal Nitrides TiN and NbN", Advanced Materials Research, Vols. 150-151, pp. 174-177, 2011

Online since:

October 2010

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Price:

$35.00

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