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Structural prediction of host-guest structure in lithium at high pressure
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
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2018 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, no 1, article id 5278Article in journal (Refereed) Published
Abstract [en]

Ab initio random structure searching (AIRSS) technique is used to identify the high-pressure phases of lithium (Li). We proposed the transition mechanism from the fcc to host-guest (HG) structures at finite temperature and high pressure. This complex structural phase transformation has been calculated using ab initio lattice dynamics with finite displacement method which confirms the dynamical harmonic stabilization of the HG structure. The electron distribution between the host-host atoms has also been investigated by electron localization function (ELF). The strongly localized electron of p bond has led to the stability of the HG structure. This remarkable result put the HG structure to be a common high-pressure structure among alkali metals.

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Nature Publishing Group, 2018. Vol. 8, no 1, article id 5278
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Other Engineering and Technologies
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URN: urn:nbn:se:kth:diva-227498DOI: 10.1038/s41598-018-23473-5ISI: 000428367600009PubMedID: 29588486Scopus ID: 2-s2.0-85044574720OAI: oai:DiVA.org:kth-227498DiVA, id: diva2:1207018
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Swedish Research Council
Note

QC 20180518

Available from: 2018-05-18 Created: 2018-05-18 Last updated: 2018-05-18Bibliographically approved

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Ahuja, Rajeev

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