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), article no. 083502.

DOI: https://doi.org/10.1063/1.3236669

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.

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• Item ORO ID
• 35191
• Item Type
• Journal Item
• 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 or School
• Faculty of Science, Technology, Engineering and Mathematics (STEM) > Engineering and Innovation
  Faculty of Science, Technology, Engineering and Mathematics (STEM)
• Copyright Holders
• © 2009 American Institute of Physics
• Depositing User
• Alexander Chroneos