Mechanisms of nonstoichiometry in HfN1-x

Nick Ashley; D. Parfitt; A. Chroneos; R. W. Grimes

doi:10.1063/1.3236669

Mechanisms of nonstoichiometry in HfN_1-x

Nick Ashley, D. Parfitt, A. Chroneos, R. W. Grimes

Imperial College London

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

Density functional theory is used to calculate defect structures that can accommodate nonstoichiometry in hafnium nitride: HfN_1-x, 0≤×≤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.

Original language	English
Article number	083502
Journal	Journal of Applied Physics
Volume	106
Issue number	8
DOIs	https://doi.org/10.1063/1.3236669
Publication status	Published - 10 Nov 2009
Externally published	Yes

Funding

Computing resources were provided by the HPC facilities of Imperial College London and in this regard we particularly thank Simon Burbidge.

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.1063/1.3236669

Cite this

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