First-Principles Calculations of Transition Metal Nitrides TiN and NbN
2010 ◽
Vol 150-151
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pp. 174-177
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Keyword(s):
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.
2011 ◽
Vol 172-174
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pp. 985-989
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2015 ◽
Vol 14
(04)
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pp. 1550024
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2021 ◽
2013 ◽
Vol 321-324
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pp. 1761-1765
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2014 ◽
Vol 2014
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pp. 1-8
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2018 ◽
Vol 32
(10)
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pp. 1850065
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