Chenliang Li et al 2009 J. Phys. D: Appl. Phys. 42 075404 doi:10.1088/0022-3727/42/7/075404
A new layer compound Nb4SiC3 predicted from first-principles theory
Chenliang Li1, Jeilai Kuo2, Biao Wang3,6, Yuanshi Li4 and Rui Wang5
Show affiliationsWe predicted a new layer compound Nb4SiC3 using the first-principles method. The structural stability, mechanical, electronic, theoretical hardness and optical properties of Nb4SiC3 were investigated. A stable Nb4SiC3 phase appears in the α-type crystal structure. Moreover, the predicted Nb4SiC3 is a metal and exhibits covalent nature. Nb4SiC3 has a theoretical hardness of 10.86 GPa, which is much higher than Nb4AlC3; at the same time, it is more ductile than Nb4AlC3. The strong covalent bonding in Nb4SiC3 is responsible for its high bulk modulus and hardness. Nb4SiC3 exhibits slightly anisotropic elasticity. Furthermore, its optical properties are also analysed in detail. It is shown that Nb4SiC3 might be a better candidate material as a coating to avoid solar heating than Ti4AlN3.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
71.20.Ps Other inorganic compounds
- Subjects
- Dates
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Issue 7 (7 April 2009)
Received 24 October 2008, in final form 26 December 2008
Published 12 March 2009
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A new layer compound Nb4SiC3 predicted from first-principles theory
Chenliang Li et al 2009 J. Phys. D: Appl. Phys. 42 075404
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