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Mechanisms of nonstoichiometry in HfN1-x

Ashley, N. J.; Parfitt, D.; Chroneos, A. and Grimes, R. W. (2009). Mechanisms of nonstoichiometry in HfN1-x. Journal of Applied Physics, 106(8), article no. 083502.

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Density functional theory is used to calculate defect structures that can accommodate nonstoichiometry in hafnium nitride: HfN1-x, 0 ≤ X ≤ 0.25. It is predicted that a mechanism assuming simple distributions of nitrogen vacancies can accurately describe the variation in the experimentally observed lattice parameter with respect to the nitrogen nonstoichiometry. Although the lattice parameter changes are remarkably small across the whole nonstoichiometry range, the variations in the bulk modulus are much greater.

Item Type: Journal Article
Copyright Holders: 2009 American Institute of Physics
ISSN: 1089-7550
Extra Information: This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Academic Unit/Department: Mathematics, Computing and Technology > Engineering & Innovation
Mathematics, Computing and Technology
Item ID: 35191
Depositing User: Alexander Chroneos
Date Deposited: 07 Nov 2012 14:48
Last Modified: 21 Jan 2016 04:50
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