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First-Principle Investigation of Structural, Elastic, Electronic and Thermal Properties of Dysprosium Hafnate Oxides

[+] Author Affiliations
Hui Niu

Ansys, Inc., Canonsburg, PA

Paper No. IMECE2018-87099, pp. V012T11A043; 4 pages
doi:10.1115/IMECE2018-87099
From:
  • ASME 2018 International Mechanical Engineering Congress and Exposition
  • Volume 12: Materials: Genetics to Structures
  • Pittsburgh, Pennsylvania, USA, November 9–15, 2018
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-5217-0
  • Copyright © 2018 by ASME

abstract

Systematic first-principles calculations based on density functional theory were performed on Dy2HfxO3+2x (x = 0, 1, and 2) compositions. A complete set of elastic parameters including elastic constants, Hill’s bulk moduli, Young’s moduli, shear moduli and Poisson’s ratio were calculated. Analyses of densities of states and charge densities and electron localization functions suggest that the oxide bonds are highly ionic with some degree of covalency in the Hf-O bonds. Thermal properties including the mean sound velocity, Debye temperature, and minimum thermal conductivity were obtained from the elastic constants.

Copyright © 2018 by ASME

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