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Journal of Superhard Materials

, Volume 40, Issue 6, pp 374–383 | Cite as

Theoretical and Experimental Evidence for a Post-Cotunnite Phase Transition in Hafnia at High Pressures

  • Yahya Al-KhatatbehEmail author
  • Khaldoun Tarawneh
  • Hussein Al-Taani
  • Kanani K. M. Lee
Production, Structure, Properties
  • 9 Downloads

Abstract

Using first-principles density-functional theory (DFT) computations, we have predicted a new post-cotunnite (OII) phase of hafnia (HfO2) at high pressures. Our computations, using the generalized gradient approximation (GGA), predict a phase transition from OII to a Fe2P-type structure at ~ 120 GPa (~ 140 GPa) with a slight volume collapse at the transition pressure of ~ 0.2% (~ 0.1%) between the two phases using the second- (third-) order Birch-Murnaghan equation of state, respectively. The prediction of the new phase is consistent with recent experiments and computations performed on similar dioxides titania (TiO2) and zirconia (ZrO2) at extreme pressure-temperature (p-T) conditions. Importantly, our theoretical prediction for the OII → Fe2P transition in HfO2 is experimentally supported by the re-analysis of X-ray diffraction patterns of HfO2 at extreme pressure-temperature conditions. Additionally, the equation of state and hardness of the predicted phase have been computed and show that Fe2P-type phase while less compressible than the OII phase is nearly identical in hardness, indicating that none of the HfO2 phases qualify as superhard.

Keywords

phase transitions equation of state hardness first-principles X-ray diffraction phase stability 

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Copyright information

© Allerton Press, Inc. 2018

Authors and Affiliations

  • Yahya Al-Khatatbeh
    • 1
    Email author
  • Khaldoun Tarawneh
    • 1
  • Hussein Al-Taani
    • 2
  • Kanani K. M. Lee
    • 3
  1. 1.Department of Basic SciencesPrincess Sumaya University for TechnologyAmmanJordan
  2. 2.School of Basic Sciences and HumanitiesGerman Jordanian UniversityAmmanJordan
  3. 3.Department of Geology and GeophysicsYale UniversityNew Haven, ConnecticutUSA

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