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Title: Synthesis of Hf 8O 7, a new binary hafnium oxide, at high pressures and high temperatures

Abstract

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 HfO 2 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 Hf 8O 7 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 Hf 6O, 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.

Authors:
 [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)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE; German Research Foundation (DFG); German Federal Ministry of Education and Research (BMBF)
Contributing Org.:
Dassault Systemes, Cambridge (United Kingdom)
OSTI Identifier:
1356152
Report Number(s):
LA-UR-17-21517
Journal ID: ISSN 0895-7959; TRN: US1702153
Grant/Contract Number:  
AC52-06NA25396; 05KSRF1; 05K10RFA; 05K13RF1
Resource Type:
Accepted Manuscript
Journal Name:
High Pressure Research
Additional Journal Information:
Journal Volume: 37; Journal Issue: 2; Journal ID: ISSN 0895-7959
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; hafnium oxide; high pressure; density functional theory; laser heating; diamond anvil cell

Citation Formats

Bayarjargal, L., Morgenroth, W., Schrodt, N., Winkler, B., Milman, V., Stanek, C. R., and Uberuaga, B. P. Synthesis of Hf8O7, a new binary hafnium oxide, at high pressures and high temperatures. United States: N. p., 2017. Web. doi:10.1080/08957959.2017.1278758.
Bayarjargal, L., Morgenroth, W., Schrodt, N., Winkler, B., Milman, V., Stanek, C. R., & Uberuaga, B. P. Synthesis of Hf8O7, a new binary hafnium oxide, at high pressures and high temperatures. United States. doi:10.1080/08957959.2017.1278758.
Bayarjargal, L., Morgenroth, W., Schrodt, N., Winkler, B., Milman, V., Stanek, C. R., and Uberuaga, B. P. Mon . "Synthesis of Hf8O7, a new binary hafnium oxide, at high pressures and high temperatures". United States. doi:10.1080/08957959.2017.1278758. https://www.osti.gov/servlets/purl/1356152.
@article{osti_1356152,
title = {Synthesis of Hf8O7, a new binary hafnium oxide, at high pressures and high temperatures},
author = {Bayarjargal, L. and Morgenroth, W. and Schrodt, N. and Winkler, B. and Milman, V. and Stanek, C. R. and Uberuaga, B. P.},
abstractNote = {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.},
doi = {10.1080/08957959.2017.1278758},
journal = {High Pressure Research},
number = 2,
volume = 37,
place = {United States},
year = {2017},
month = {1}
}

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Works referenced in this record:

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  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
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Special points for Brillouin-zone integrations
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