The structural phase transition and elastic properties of zirconia under high pressure from first-principles calculations

Haisheng Ren, Bo Zhu, Jun Zhu, Yanjun Hao, Bairu Yu, Yanhong Li

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

The structural phase transition and elastic properties of monoclinic, orthoI and orthoII zirconium dioxide (ZrO2) are investigated by using pseudopotential plane-wave methods within the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation (GGA). Our calculated equilibrium structural parameters of ZrO2 are in good agreement with the available experimental data. On the basis of enthalpy versus pressure data obtained from our theoretical calculations for high pressure, we find that phase transition pressure from monoclinic to orthoI and orthoI to orthoII are ca. 7.94 GPa and 11.58 GPa, respectively, which are in good agreement with the experimental observations. Especially, the elastic properties of orthoII ZrO2 under high pressure are studied for the first time. We note that the elastic constants, bulk moduli, shear moduli, compressional and shear wave velocities as well as Debye temperature of orthoII ZrO2 increase monotonically with increasing pressure. By analyzing G/B, the brittle-ductile behavior of ZrO2 is assessed. In addition, polycrystalline elastic properties are also obtained successfully for a complete description of elastic properties.

Original languageEnglish (US)
Pages (from-to)938-943
Number of pages6
JournalSolid State Sciences
Volume13
Issue number5
DOIs
StatePublished - May 2011

Bibliographical note

Funding Information:
We acknowledge the support for this work by the Fundamental Research Funds for the Central Universities ( 2009SCU11124 ).

Keywords

  • Elastic properties
  • First-principles study
  • Phase transition
  • ZrO

Fingerprint Dive into the research topics of 'The structural phase transition and elastic properties of zirconia under high pressure from first-principles calculations'. Together they form a unique fingerprint.

Cite this