Mechanisms of nonstoichiometry in HfN1-x

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

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


Density functional theory is used to calculate defect structures that can accommodate nonstoichiometry in hafnium nitride: HfN1-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 languageEnglish
Article number083502
JournalJournal of Applied Physics
Issue number8
Publication statusPublished - 10 Nov 2009
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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