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Depositordc.contributorMartinez-Canales, Miguel
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Funderdc.contributor.otherERC - European Research Councilen_UK
Funderdc.contributor.otherThe Royal Societyen_UK
Funderdc.contributor.otherUniversity of Edinburghen_UK
Data Creatordc.creatorMartinez-Canales, Miguel
Data Creatordc.creatorAckland, Graeme J
Data Creatordc.creatorLoa, Ingo
Citationdc.identifier.citationMartinez-Canales, Miguel; Ackland, Graeme J; Loa, Ingo. (2017). Quantum and isotope effects in lithium metal, 2015-2017 [dataset]. University of Edinburgh. School of Physics & Astronomy.
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Dataset Description (abstract)dc.description.abstractThe crystal structure of elements at zero pressure and temperature is the most fundamental information in condensed matter physics. For decades it has been believed that lithium, the simplest metallic element, has a complicated ground-state structure. Using synchrotron X-ray diffraction in diamond-anvil-cells and multiscale simulations with density functional theory and molecular dynamics we show that the previously accepted martensitic ground-state is metastable. The actual ground-state is face-centered-cubic. We find that isotopes of lithium, under identical thermal paths, exhibit a large difference in martensitic transition temperature. Lithium exhibits large quantum mechanical effects, serving as a metallic intermediate between helium, with its quantum-effect-dominated structures, and the higher mass elements. By disentangling the quantum-kinetic complexities, we prove that fcc lithium is the groundstate, and we synthesize it by decompression.en_UK
Publisherdc.publisherUniversity of Edinburgh. School of Physics & Astronomyen_UK
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Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subjectdc.subjectdensity functional theoryen_UK
Subjectdc.subjectground state structureen_UK
Subjectdc.subjectextreme conditionsen_UK
Subjectdc.subjectphase transitionsen_UK
Subject Classificationdc.subject.classificationPhysical Sciences::Solid state Physicsen_UK
Titledc.titleQuantum and isotope effects in lithium metalen_UK
Alternative Titledc.title.alternativeComputational data for "Quantum and isotope effects in lithium metal"

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