| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Prediction of a superhard material of ReN4 with a high shear modulus |
| Zhao Wen-Jie, Xu Hong-Bin, Wang Yuan-Xu |
| Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China |
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Abstract Using first-principles calculations, this paper
systematically investigates the structural, elastic, and electronic
properties of ReN4. The calculated positive eigenvalues of the
elastic constant matrix show that the orthorhombic Pbca structure
of ReN4 is elastically stable. The calculated band structure
indicates that ReN4 is metallic. Compared with the synthesized
superhard material WB4, it finds that ReN4 exhibits larger
bulk and shear moduli as well as a smaller Poisson's ratio. In
addition, the elastic constant c_44 of ReN4 is larger than
all the known 5d transition metal nitrides and borides. This
combination of properties makes it an ideal candidate for a superhard
material.
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Received: 02 April 2009
Revised: 05 May 2009
Published: 15 January 2010
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PACS:
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61.66.Fn
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(Inorganic compounds)
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62.20.D-
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(Elasticity)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Ps
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(Other inorganic compounds)
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81.40.Jj
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(Elasticity and anelasticity, stress-strain relations)
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| Fund: Project supported by the Program
for Science and Technology Innovation Talents in Universities of
Henan Province, China (Grant No. 2009HASTIT003), the Foundation of
Science and Technology Department of Henan Province, China (Grant
No. 082300410010), and Scientific Research Foundation for the
Returned Overseas Chinese Scholars, Ministry of Education of China. |
Cite this article:
Zhao Wen-Jie, Xu Hong-Bin, Wang Yuan-Xu Prediction of a superhard material of ReN4 with a high shear modulus 2010 Chin. Phys. B 19 016201
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