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

Author

Aleksey G. Lipnitskii, Duy Dat Vo, Truong Khang Nguyen, and Thoi Trung Nguyen

Subjects
Materials science, Hydrogen, Binding energy, chemistry.chemical_element, 02 engineering and technology, Surfaces and Interfaces, Nitride, 021001 nanoscience & nanotechnology, 01 natural sciences, Crystallographic defect, Surfaces, Coatings and Films, ABINIT, chemistry, ternary point-defect interaction, superabundant vacancy, alpha aluminum, first-principles calculations, Chemical physics, Vacancy defect, 0103 physical sciences, Materials Chemistry, Density of states, Atomic physics, 010306 general physics, 0210 nano-technology, Ternary operation
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.

Published
2017
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3. Nitrogen Trapping Ability of Hydrogen-Induced Vacancy and the Effect on the Formation of AlN in Aluminum.

Author

Duy Dat Vo, Lipnitskii, Aleksey G., Truong Khang Nguyen, and Thoi Trung Nguyen

Subjects
HYDROGEN analysis, BINDING energy
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. [ABSTRACT FROM AUTHOR]

Published
2017
Full Text
View/download PDF

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