Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

doi:10.1088/1674-1056/25/3/036104

Abstract We studied the energetic behaviors of interstitial and substitution carbon (C)/nitrogen (N) impurities as well as their interactions with the vacancy in vanadium by first-principles simulations. Both C and N impurities prefer the octahedral site (O-site). N exhibits a lower formation energy than C. Due to the hybridization between vanadium-d and N/C-p, the N-p states are located at the energy from-6.00 eV to-5.00 eV, which is much deeper than that from-5.00 eV to-3.00 eV for the C-p states. Two impurities in bulk vanadium, C-C, C-N, and N-N can be paired up at the two neighboring O-sites along the <111> direction and the binding energies of the pairs are 0.227 eV, 0.162 eV, and 0.201 eV, respectively. Further, we find that both C and N do not prefer to stay at the vacancy center and its vicinity, but occupy the O-site off the vacancy in the interstitial lattice in vanadium. The possible physical mechanism is that C/N in the O-site tends to form a carbide/nitride-like structure with its neighboring vanadium atoms, leading to the formation of the strong C/N-vanadium bonding containing a covalent component.

Keywords: vanadium carbon/nitrogen vacancy first-principles

Received: 22 September 2015
Revised: 19 November 2015
Accepted manuscript online:

PACS:	61.82.Bg	(Metals and alloys)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	66.30.J-	(Diffusion of impurities ?)
	64.75.Bc	(Solubility)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11575153 and 11375108).

Corresponding Authors: Xiang-Dong Liu
E-mail: xdliu@sdu.edu.cn

Cite this article:

Juan Hua(华娟), Yue-Lin Liu(刘悦林), Heng-Shuai Li(李恒帅),Ming-Wen Zhao(赵明文), Xiang-Dong Liu(刘向东) Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium 2016 Chin. Phys. B 25 036104

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Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

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