Effects of strain on the stability of tetragonal ZrO2

Min-Hua Chen, John C. Thomas, Anirudh Raju Natarajan, and Anton Van der Ven
Phys. Rev. B 94, 054108 – Published 12 August 2016
PDFHTMLExport Citation

Abstract

The tetragonal form of ZrO2 is used in a wide range of technologies. In this study, we systematically explore the effect of strain on the relative stability of symmetrically equivalent tetragonal variants of ZrO2 using first-principles density functional theory. We focus, in particular, on the role that strain plays in altering metastability and causing dynamical instabilities as these properties affect the mechanisms of ferroelastic switching. We also discover the emergence of a dynamical instability in tetragonal ZrO2 at its high temperature equilibrium volume. This indicates that the high-temperature thermodynamic properties of tetragonal ZrO2 have important anharmonic vibrational contributions that cannot be captured with the quasiharmonic approximation. Finally, we determine that the instability of tetragonal ZrO2 at large volumes leads to a new orthorhombic phase having a P212121 space group.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
12 More
  • Received 14 April 2016
  • Revised 4 July 2016

DOI:https://doi.org/10.1103/PhysRevB.94.054108

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Min-Hua Chen, John C. Thomas, Anirudh Raju Natarajan, and Anton Van der Ven*

  • Materials Department, University of California, Santa Barbara, California 93106, USA

  • *avdv@engineering.ucsb.edu

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 94, Iss. 5 — 1 August 2016

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×