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Depositordc.contributorvan de Bund, Sebastiaan
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Funderdc.contributor.otherERC - European Research Councilen_UK
Data Creatordc.creatorvan de Bund, Sebastiaan
Data Creatordc.creatorAckland, Graeme J.
Data Creatordc.creatorWiebe, Heather
Date Accessioneddc.date.accessioned2021-05-20T16:43:03Z
Date Availabledc.date.available2021-05-20T16:43:03Z
Citationdc.identifier.citationvan de Bund, Sebastiaan; Ackland, Graeme J.; Wiebe, Heather. (2021). Isotope quantum effects in the metallization transition in liquid hydrogen, [dataset]. University of Edinburgh. School of Physics and Astronomy. https://doi.org/10.7488/ds/3042.en
Persistent Identifierdc.identifier.urihttps://hdl.handle.net/10283/3911
Persistent Identifierdc.identifier.urihttps://doi.org/10.7488/ds/3042
Dataset Description (abstract)dc.description.abstractQuantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in hydrogen is subject to a very large isotope effect, occurring hundreds of degrees lower than the equivalent transition in deuterium. We examined this using path integral molecular dynamics simulations which identify a liquid-liquid transition involving atomization, metallization, and changes in viscosity, specific heat and compressibility. The difference between H2 and D2 is a quantum mechanical effect which can be associated with the larger zero-point energy in H2 weakening the covalent bond. Our results mean that experimental results on deuterium must be corrected before they are relevant to understanding hydrogen at planetary conditions.en_UK
Languagedc.language.isoengen_UK
Publisherdc.publisherUniversity of Edinburgh. School of Physics and Astronomyen_UK
Relation (Is Referenced By)dc.relation.isreferencedbyhttps://doi.org/10.1103/PhysRevLett.126.225701
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subjectdc.subjecthydrogenen_UK
Subjectdc.subjectliquid-liquid transitionen_UK
Subjectdc.subjectcomputational materials physicsen_UK
Subjectdc.subjectpath integral molecular dynamicsen_UK
Subjectdc.subjectdensity functional theoryen_UK
Subject Classificationdc.subject.classificationPhysical Sciences::Computational Physicsen_UK
Titledc.titleIsotope quantum effects in the metallization transition in liquid hydrogenen_UK
Typedc.typedataseten_UK

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