Ashley, N. J.; Parfitt, D.; Chroneos, A. and Grimes, R. W.
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|DOI (Digital Object Identifier) Link:||http://doi.org/10.1063/1.3236669|
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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|
|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
|Depositing User:||Alexander Chroneos|
|Date Deposited:||07 Nov 2012 14:48|
|Last Modified:||25 Feb 2016 14:00|
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