Anisotropy of thermal conductivity in pure and Y 2O 3-doped ZrO 2 by perturbed molecular dynamics

Masato Yoshiya, Hideaki Matsubara

Research output: Contribution to journalArticlepeer-review


Thermal conductivitys of ZrO 2 in various crystallographic directions were calculated using the perturbed molecular dynamics method. Anisotropic thermal conductivity is found at low temperature regardless of Y 2O 3 concentration. It is also found that pure ZrO 2 and Y 2O 3 exhibit less anisotropic thermal conductivity at high temperature. Thermal conductivity increased in order of 〈100〉, 〈110〉, and 〈111〉, while 〈112〉 is found to be smaller than 〈111〉. The change in thermal conductivity is analyzed in terms of the density of O 2- ions in an O-plane and its interplanar distance.

Original languageEnglish
Pages (from-to)61-66
Number of pages6
JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Issue number1
Publication statusPublished - 2005 Jan


  • Computer simulation
  • Molecular dynamics
  • Thermal barrier coatings
  • Thermal conductivity
  • Zirconia

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys
  • Materials Chemistry

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