Paper Title:
First-Principles Calculations of Transition Metal Nitrides TiN and NbN
  Abstract

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, H.Y. Wang, N. H. Zhao, D. J. Li, "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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$32.00
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