Tipping the Balance Between the bcc and fcc Phase Within the Alkali and Coinage Metal Groups.

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dc.citation.issue1
dc.citation.volume63
dc.contributor.authorRobles-Navarro A
dc.contributor.authorJerabek P
dc.contributor.authorSchwerdtfeger P
dc.coverage.spatialGermany
dc.date.accessioned2024-09-18T20:18:41Z
dc.date.available2024-09-18T20:18:41Z
dc.date.issued2023-10-25
dc.description.abstractWhy the Group 1 elements crystallize in the body-centered cubic (bcc) structure, and the iso-electronic Group 11 elements in the face-centered cubic (fcc) structure, remains a mystery. Here we show that a delicate interplay between many-body effects, vibrational contributions and dispersion interactions obtained from relativistic density functional theory offers an answer to this long-standing controversy. It also sheds light on the Periodic Table of Crystal Structures. A smooth diffusionless transition through cuboidal lattices gives a detailed insight into the bcc→fcc phase transition for the Groups 1 and 11 elements.
dc.description.confidentialfalse
dc.edition.editionJan 2024
dc.format.paginatione202313679-
dc.identifier.author-urlhttps://www.ncbi.nlm.nih.gov/pubmed/37877444
dc.identifier.citationRobles-Navarro A, Jerabek P, Schwerdtfeger P. (2024). Tipping the Balance Between the bcc and fcc Phase Within the Alkali and Coinage Metal Groups.. Angew Chem Int Ed Engl. 63. 1. (pp. e202313679-).
dc.identifier.doi10.1002/anie.202313679
dc.identifier.eissn1521-3773
dc.identifier.elements-typejournal-article
dc.identifier.issn1433-7851
dc.identifier.numbere202313679
dc.identifier.urihttps://mro.massey.ac.nz/handle/10179/71484
dc.languageeng
dc.publisherWiley-VCH GmbH on behalf of Angewandte Chemie International Edition
dc.publisher.urihttps://onlinelibrary.wiley.com/doi/10.1002/anie.202313679
dc.relation.isPartOfAngew Chem Int Ed Engl
dc.rights(c) 2023 The Author/s
dc.rightsCC BY-NC-ND 4.0
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.en
dc.subjectCohesive energies
dc.subjectCuboidal phase transitions
dc.subjectDispersion corrections
dc.subjectGroups 1 and 11 elements
dc.subjectRelativistic effects
dc.titleTipping the Balance Between the bcc and fcc Phase Within the Alkali and Coinage Metal Groups.
dc.typeJournal article
pubs.elements-id484111
pubs.organisational-groupCollege of Health
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