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IOP Publishing, Journal of Physics: Condensed Matter, 15(24), p. 155401

DOI: 10.1088/0953-8984/24/15/155401

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Origin of the nitrogen over- and understoichiometry in Ti0.5Al0.5N thin films

Journal article published in 2012 by Moritz to Baben, Leonard Raumann, Denis Music ORCID, Jochen M. Schneider
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

To identify the origin of the experimentally observed nitrogen over- and understoichiometry in TiAlN thin films, various point defect configurations were studied by ab initio calculations in terms of formation energies, equilibrium volume and elastic moduli. From formation energies and comparison to existing experimental equilibrium volume and elasticity data, it is shown that nitrogen vacancies and metal vacancies are responsible for nitrogen understoichiometry and overstoichiometry, respectively. Irrespective of the type of vacancies, the bulk modulus is decreased by approximately 7% as the nitrogen concentration is increased or decreased by 3 at.%.