Prediction of a superhard material of ReN4 with a high shear modulus

doi:10.1088/1674-1056/19/1/016201

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.

Keywords: bulk modulus shear modulus hardness elastic properties

Received: 02 April 2009
Revised: 05 May 2009
Accepted manuscript online:

PACS:	61.66.Fn	(Inorganic compounds)
	62.20.D-	(Elasticity)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Ps	(Other inorganic compounds)
	81.40.Jj	(Elasticity and anelasticity, stress-strain relations)

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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Prediction of a superhard material of ReN4 with a high shear modulus

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Prediction of a superhard material of ReN₄ with a high shear modulus