Mechanisms of nonstoichiometry in HfN_1-x

Ashley, N. J.; Parfitt, D.; Chroneos, A. and Grimes, R. W. (2009). Mechanisms of nonstoichiometry in HfN_1-x. Journal of Applied Physics, 106(8)

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DOI (Digital Object Identifier) Link:	http://dx.doi.org/doi:10.1063/1.3236669
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Abstract

Density functional theory is used to calculate defect structures that can accommodate nonstoichiometry in hafnium nitride: HfN_1-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 > Design, Development, Environment and Materials
Item ID:	35191
Depositing User:	Alexander Chroneos
Date Deposited:	07 Nov 2012 14:48
Last Modified:	26 Apr 2013 15:33
URI:	http://oro.open.ac.uk/id/eprint/35191

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