skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Synthesis of Hf8O7, a new binary hafnium oxide, at high pressures and high temperatures

Journal Article · · High Pressure Research
 [1];  [1];  [1];  [1];  [2];  [3];  [3]
  1. Goethe Univ., Frankfurt (Germany). Inst. of Geosciences
  2. Dassault Systemes, Cambridge (United Kingdom). BIOVIA
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
+ Show Author Affiliations

In this paper, two binary phases in the system Hf-O have been synthesized at pressures between 12 and 34 GPa and at temperatures up to 3000 K by reacting Hf with HfO2 using a laser-heated diamond anvil cell. In situ X-ray diffraction in conjunction with density functional theory calculations has been employed to characterize a previously unreported tetragonal Hf8O7 phase. This phase has a structure which is based on an fcc Hf packing with oxygen atoms occupying octahedral interstitial positions. Its predicted bulk modulus is 223(1) GPa. The second phase has a composition close to Hf6O, where oxygen atoms occupy octahedral interstitial sites in an hcp Hf packing. Its experimentally determined bulk modulus is 128(30) GPa. Finally, the phase diagram of Hf metal was further constrained at high pressures and temperatures, where we show that α-Hf transforms to β-Hf around 2160(150) K and 18.2 GPa and β-Hf remains stable up to at least 2800 K at this pressure.

Research Organization:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE; German Research Foundation (DFG); German Federal Ministry of Education and Research (BMBF)
Contributing Organization:
Dassault Systemes, Cambridge (United Kingdom)
Grant/Contract Number:
AC52-06NA25396; 05KSRF1; 05K10RFA; 05K13RF1
OSTI ID:
1356152
Report Number(s):
LA-UR-17-21517; TRN: US1702153
Journal Information:
High Pressure Research, Vol. 37, Issue 2; ISSN 0895-7959
Publisher:
Taylor & FrancisCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

References (30)

Calculation of the P–T phase diagram of hafnium journal June 2000
Superstructure and Order-Disorder Transformation of Interstitial Oxygen in Hafnium journal August 1973
Generalized Gradient Approximation Made Simple journal October 1996
Hafnia and hafnia-toughened ceramics journal January 1992
Pressure-induced phase transitions and volume changes in HfO 2 up to 50 GPa journal July 1993
High P-T phase transitions and P-V-T equation of state of hafnium journal June 2012
Oxygen and nitrogen interstitial ordering in hcp Ti, Zr, and Hf: An ab initio study journal October 2010
Thermochemistry of IVA transition metal-oxygen solid solutions journal August 1997
Crystal structures of group IVa metals at ultrahigh pressures journal October 1990
Special points for Brillouin-zone integrations journal June 1976
Monoclinic Crystal Structures of ZrO2 and HfO2 Refined from X-ray Powder Diffraction Data journal October 1985
New diamond cell for single-crystal x-ray diffraction journal November 2006
High-density ZrO 2 and HfO 2 : Crystalline structures and equations of state journal April 1999
Phase Relations and Volume Changes of Hafnia under High Pressure and High Temperature journal June 2001
The Extreme Conditions Beamline at PETRA III, DESY: Possibilities to conduct time resolved monochromatic diffraction experiments in dynamic and laser heated DAC journal March 2010
Diamond formation from CaCO3 at high pressure and temperature [Diamond formation from CaCO3 at high pressure and temperature] journal March 2010
From superhard to hard: A review of transition metal dioxides TiO2, ZrO2, and HfO2 hardness journal July 2014
Specific volume measurements of Cu, Mo, Pd, and Ag and calibration of the ruby R 1 fluorescence pressure gauge from 0.06 to 1 Mbar journal June 1978
Reinvestigation of high pressure polymorphism in hafnium metal journal June 2014
Pressure-induced novel compounds in the Hf-O system from first-principles calculations journal November 2015
Systematic prediction of crystal structures journal March 2001
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration journal May 2015
First principles phase diagram calculations for the octahedral-interstitial system , journal June 2012
Pressure-Induced Phase Transformation of HfO2 journal April 1992
First principles methods using CASTEP journal January 2005
Phase diagram up to 105 GPa and mechanical strength of HfO 2 journal October 2010
Prediction of Semimetallic Tetragonal Hf 2 O 3 and Zr 2 O 3 from First Principles journal February 2013
X-ray diffraction study of Hafnia under high pressure using synchrotron radiation journal January 1991
Powder pattern indexing with the dichotomy method journal September 2004
Pressure-induced phase transformations in HfO 2 to 50 GPa studied by Raman spectroscopy journal October 1993

Cited By (1)

Hafnium oxide nanoparticles fabricated by femtosecond laser ablation in water journal January 2019

Similar Records

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
hafnium oxide
high pressure
density functional theory
laser heating
diamond anvil cell