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WH(n) under pressure.

Patryk Zaleski-Ejgierd1, Vanessa Labet, Timothy A Strobel

  • 1Laboratory of Atomic and Solid State Physics and Cornell Center for Materials Research, Cornell University, Clark Hall, Ithaca, NY 14853, USA. patryk.ze@cornell.edu

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 16, 2012
PubMed
Summary
This summary is machine-generated.

High pressure stabilizes tungsten hydrides (WHn). Theoretical studies predict WH, WH(2), WH(4), and WH(6) stability above specific pressures, but experiments have yet to confirm higher hydrides beyond WH.

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Area of Science:

  • Materials Science
  • High-Pressure Physics
  • Computational Chemistry

Background:

  • Tungsten hydrides (WHn) were observed under high pressure using diamond anvil cells.
  • Initial observations prompted theoretical investigations into stable tungsten hydride stoichiometries.

Purpose of the Study:

  • To theoretically investigate the stability and structures of tungsten hydride phases under varying pressures.
  • To guide experimental efforts in synthesizing and characterizing novel tungsten hydride compounds.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to predict stable and metastable stoichiometries.
  • Structural analysis and electronic property calculations were performed for identified hydride phases.
  • Experimental synthesis and characterization were conducted to validate theoretical predictions.

Main Results:

  • No stable stoichiometry was found at 1 atm; however, WH(n) (n=1-6, 8) become stable or metastable at elevated pressures.
  • WH and WH(4) predicted stable above 15 GPa, WH(2) above 100 GPa, and WH(6) above 150 GPa.
  • Calculated structures include anti-NiAs for WH, hexagonal W arrangement for WH(2), distorted fcc for WH(4), and increased W-H coordination up to 12 in WH(6).

Conclusions:

  • Theoretical calculations reveal a range of stable and metastable tungsten hydride phases at high pressures.
  • Experimental efforts successfully improved WH preparation but did not yield higher hydrides.
  • Further experimental exploration under diverse conditions is needed to synthesize predicted high-pressure tungsten hydrides.