Stable structures of He and H2 O at high pressure

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Journal titlePhysical Review B: Condensed Matter and Materials Physics
Article number14102
AbstractThe knowledge of the structures that can exist in compounds containing helium is of interest for understanding the conditions where and if this inert element can form structures where closed shell electrons of helium can participate in bonding that is not describable exclusively by van der Waals interactions alone. In this study we examine stable mixtures of He and H2O at high pressures using a first-principles structure searching method. We find a thermodynamically stable structure that can be characterized by interactions comparable in strength to that of conventional hydrogen bonds. An orthorhombic structure with space group Ibam is identified that has progressively lower enthalpy with increasing pressure above 296 GPa than a mixture of He and H2O. This mechanically and dynamically stable structure is found at pressures that are now becoming accessible to high-pressure techniques.
Publication date
PublisherAmerican Physical Society
AffiliationNational Research Council Canada; Security and Disruptive Technologies
Peer reviewedYes
NPARC number21276923
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Record identifier0b1f5d7f-fcaf-41c7-b845-1afd5d07e8ab
Record created2015-11-10
Record modified2016-05-09
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