Stability and elastic properties of NbxCy compounds

doi:10.1088/1674-1056/23/9/097704

Abstract Density functional theory (DFT) is applied to investigate the stability and mechanical properties of Nb_xC_y compounds. The structures of Nb_xC_y compounds are optimized, and the results are in good agreement with previous work. The calculated results of the cohesive energy and the formation enthalpy of Nb_xC_y show that they are thermodynamically stable structures, except for Pmc21-Nb₂C. The mechanical properties such as the bulk modulus, Young's modulus, the shear modulus, and Poisson's ratio are obtained by Voigt-Reuss-Hill approximation. The results show that the Young's modulus and shear modulus of NbC are larger than other Nb_xC_y compounds. The mechanical anisotropy is characterized by calculating several different anisotropic indexes and factors, such as universal anisotropic index (A^U), shear anisotropic factors (A₁, A₂, A₃), and percent anisotropy (A_B and A_G). The surface constructions of bulk and Young's moduli are illustrated to indicate the mechanical anisotropy. The hardness of Nb_xC_y compounds is also discussed in this paper. The estimated hardness for all Nb_xC_y compounds is less than 20 GPa.

Keywords: ceramic carbides anisotropy hardness

Received: 13 November 2013
Revised: 14 January 2014
Accepted manuscript online:

PACS:	77.84.Bw	(Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.)
	75.30.Gw	(Magnetic anisotropy)
	46.55.+d	(Tribology and mechanical contacts)
	51.35.+a	(Mechanical properties; compressibility)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51171074 and 51261013).

Corresponding Authors: Jiang Ye-Hua
E-mail: jiangyehua@kmust.edu.cn

Cite this article:

Gao Xu-Peng (高旭鹏), Jiang Ye-Hua (蒋业华), Liu Yang-Zhen (刘洋赈), Zhou Rong (周荣), Feng Jing (冯晶) Stability and elastic properties of Nb_xC_y compounds 2014 Chin. Phys. B 23 097704

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Stability and elastic properties of Nb_xC_y compounds