Full Content is available to subscribers

Subscribe/Learn More  >

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
  • 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


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



Interactive Graphics


Country-Specific Mortality and Growth Failure in Infancy and Yound Children and Association With Material Stature

Use interactive graphics and maps to view and sort country-specific infant and early dhildhood mortality and growth failure data and their association with maternal

Citing articles are presented as examples only. In non-demo SCM6 implementation, integration with CrossRef’s "Cited By" API will populate this tab (http://www.crossref.org/citedby.html).

Some tools below are only available to our subscribers or users with an online account.

Related Content

Customize your page view by dragging and repositioning the boxes below.

Related eBook Content
Topic Collections

Sorry! You do not have access to this content. For assistance or to subscribe, please contact us:

  • TELEPHONE: 1-800-843-2763 (Toll-free in the USA)
  • EMAIL: asmedigitalcollection@asme.org
Sign In