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When is H2O not water?

Chris J Pickard1, R J Needs

  • 1Scottish Universities Physics Alliance, School of Physics and Astronomy, University of St. Andrews, St. Andrews KY16 9SS, United Kingdom. cjp10@st-andrews.ac.uk

The Journal of Chemical Physics
|January 1, 2008
PubMed
Summary
This summary is machine-generated.

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Researchers identified new high-pressure water (H2O) structures using computational methods. The most stable forms contain water molecules, while energetic phases involve oxygen and hydrogen molecules.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Understanding the behavior of water under extreme pressure is crucial for various scientific fields.
  • Previous studies have explored high-pressure phases of water, but a comprehensive understanding of metastable states remains incomplete.

Purpose of the Study:

  • To computationally identify and characterize metastable phases of water (H2O) under high pressure.
  • To elucidate the molecular composition and stability of these predicted phases.
  • To provide insights into the recently synthesized crystalline metastable phase of H2O.

Main Methods:

  • Utilized a computational search strategy combined with first-principles density-functional-theory (DFT) calculations.
  • Systematically explored the potential energy landscape of H2O at high-pressure conditions.

Related Experiment Videos

  • Analyzed the resulting structures for stability and energetic properties.

    • Main Results:

    • Identified numerous metastable phases of H2O under pressure.
    • The most stable structures consist of intact water molecules.
    • The most energetically favorable metastable phases are composed of separate oxygen (O2) and hydrogen (H2) molecules.
    • Other metastable phases involve various combinations of small molecules.

    Conclusions:

    • The study reveals a rich landscape of metastable H2O phases under pressure.
    • Computational predictions offer a pathway to understanding and potentially synthesizing novel H2O structures.
    • The findings contribute to the understanding of the crystalline metastable phase reported by Mao et al.