Show simple item record

Depositordc.contributorHermann, Andreas
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Funderdc.contributor.otherERC - European Research Councilen_UK
Funderdc.contributor.otherSelf-fundeden_UK
Data Creatordc.creatorHermann, Andreas
Data Creatordc.creatorNaden Robinson, Victor
Data Creatordc.creatorWoolman, Gavin
Data Creatordc.creatorZong, Hongxiang
Date Accessioneddc.date.accessioned2019-04-05T10:39:12Z
Date Availabledc.date.available2019-10-01T04:15:07Z
Citationdc.identifier.citationHermann, Andreas; Naden Robinson, Victor; Woolman, Gavin; Zong, Hongxiang. (2019). On the chain-melted phase of matter, [dataset]. University of Edinburgh. School of Physics and Astronomy. Institute of Condensed Matter and Complex Systems. https://doi.org/10.7488/ds/2529.en
Persistent Identifierdc.identifier.urihttps://hdl.handle.net/10283/3300
Persistent Identifierdc.identifier.urihttps://doi.org/10.7488/ds/2529
Dataset Description (abstract)dc.description.abstractVarious single elements form incommensurate crystal structures under pressure, where a zeolite-type “host” sublattice surrounds a “guest” sublattice comprising 1D chains of atoms. On “chain melting,” diffraction peaks from the guest sublattice vanish, while those from the host remain. Diffusion of the guest atoms is expected to be confined to the channels in the host sublattice, which suggests 1D melting. Here, we present atomistic simulations of potassium to investigate this phenomenon and demonstrate that the chain-melted phase has no long-ranged order either along or between the chains. This 3D disorder provides the extensive entropy necessary to make the chain melt a true thermodynamic phase of matter, yet with the unique property that diffusion remains confined to 1D only. Calculations necessitated the development of an interatomic forcefield using machine learning, which we show fully reproduces potassium’s phase diagram, including the chain-melted state and 14 known phase transitions.en_UK
Dataset Description (TOC)dc.description.tableofcontentsSee README.txt.en_UK
Languagedc.language.isoengen_UK
Publisherdc.publisherUniversity of Edinburgh. School of Physics and Astronomy. Institute of Condensed Matter and Complex Systemsen_UK
Relation (Is Referenced By)dc.relation.isreferencedbyhttp://dx.doi.org/10.1073/pnas.1900985116en_UK
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subject Classificationdc.subject.classificationPhysical Sciencesen_UK
Titledc.titleOn the chain-melted phase of matteren_UK
Typedc.typedataseten_UK

Download All
zip file MD5 Checksum: b7eb3b9e1ad530b4cfa484489ab2b1ad

Files in this item

Thumbnail
Thumbnail
Thumbnail
Thumbnail

This item appears in the following Collection(s)

Show simple item record