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Coatings 2017, 7(6), 79; doi:10.3390/coatings7060079

Nitrogen Trapping Ability of Hydrogen-Induced Vacancy and the Effect on the Formation of AlN in Aluminum

1
Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam
2
Faculty of Electrical & Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam
3
The Center of Nanostructured Materials and Nanotechnologies, Belgorod State University, Belgorod 308034, Russia
4
Division of Computational Mathematics and Engineering, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam
5
Faculty of Civil Engineering, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam
*
Author to whom correspondence should be addressed.
Academic Editor: Timon Rabczuk
Received: 24 April 2017 / Revised: 6 June 2017 / Accepted: 6 June 2017 / Published: 9 June 2017
(This article belongs to the Special Issue Modelling and Simulation of Coating)
View Full-Text   |   Download PDF [1368 KB, uploaded 9 June 2017]   |  

Abstract

This paper presents the ternary interaction of N, H, and vacancy point defects and the nitrogen trapping ability of aluminum vacancies induced by hydrogen by means of DFT methods employed in VASP (Vienna Ab initio Simulation Package) and Abinit packages. The obtained vacancy formation energy of 0.65 eV is close to experimental values. Although the N–vacancy complex is unstable with the negative binding energy of −0.51 eV, the stability of H–vacancy–N is proved by the positive binding energy of 0.59 eV and the appearance of the orbital hybridization in the density of state (DOS) of atoms connecting to this complex. Moreover, Al vacancies can trap more than 4 N atoms, which prevents the formation of aluminum nitride and subsequently affects not only the hardness of the Al surface but also many practical applications of AlN coating. View Full-Text
Keywords: ternary point-defect interaction; superabundant vacancy; alpha aluminum; first-principles calculations ternary point-defect interaction; superabundant vacancy; alpha aluminum; first-principles calculations
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Vo, D.D.; Lipnitskii, A.G.; Nguyen, T.K.; Nguyen, T.T. Nitrogen Trapping Ability of Hydrogen-Induced Vacancy and the Effect on the Formation of AlN in Aluminum. Coatings 2017, 7, 79.

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