Theoretical investigation on the electronic structure, elastic properties, and intrinsic hardness of Si2N2O

doi:10.1088/1674-1056/21/6/067101

Abstract According to the density functional theory we systematically study the electronic structure, the mechanical properties and the intrinsic hardness of Si₂N₂O polymorphs using the first-principles method. The elastic constants of four Si₂N₂O structures are obtained using the stress-strain method. The mechanical moduli (bulk modulus, Young's modulus, and shear modulus) are evaluated using the Voigt-Reuss-Hill approach. It is found that the tetragonal Si₂N₂O exhibits a larger mechanical modulus than the other phases. Some empirical methods are used to calculate the Vickers hardnesses of the Si₂N₂O structures. We further estimate the Vickers hardnesses of the four Si₂N₂O crystal structures, suggesting all Si₂N₂O phases are not the superhard compounds. The results imply that the tetragonal Si₂N₂O is the hardest phase. The hardness of tetragonal Si₂N₂O is 31.52 GPa which is close to values of β-Si₃N₄ and γ-Si₃N₄.

Keywords: elastic property Vickers hardness electronic structure

Received: 08 September 2011
Revised: 07 December 2011
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	62.20.-x	(Mechanical properties of solids)
	62.20.Qp	(Friction, tribology, and hardness)

Corresponding Authors: Ding Ying-Chun
E-mail: dyccqzx@yahoocom.cn

Cite this article:

Ding Ying-Chun(丁迎春), Chen Min(陈敏), Gao Xiu-Ying(高秀英), and Jiang Meng-Heng(蒋孟衡) Theoretical investigation on the electronic structure, elastic properties, and intrinsic hardness of Si₂N₂O 2012 Chin. Phys. B 21 067101

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Theoretical investigation on the electronic structure, elastic properties, and intrinsic hardness of Si2N2O

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Theoretical investigation on the electronic structure, elastic properties, and intrinsic hardness of Si₂N₂O