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(赵文杰), Xu Hong-Bin(许红斌), and Wang Yuan-Xu(王渊旭)† |
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
Accepted manuscript online:
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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(赵文杰), Xu Hong-Bin(许红斌), and Wang Yuan-Xu(王渊旭) Prediction of a superhard material of ReN4 with a high shear modulus 2010 Chin. Phys. B 19 016201
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