Direct Correlation Function of a Crystalline Solid
Direct Correlation Function of a Crystalline Solid
Date
2021
Authors
Editors
Journal ISSN
Electronic ISSN
ISBN
Bibliographical data
Publisher
Series
URI (citable link)
DOI (citable link)
ArXiv-ID
International patent number
Link to the license
oops
EU project number
Project
Open Access publication
Collections
Title in another language
Publication type
Journal article
Publication status
Published
Published in
Physical Review Letters ; 127 (2021), 8. - 085501. - American Physical Society (APS). - ISSN 0031-9007. - eISSN 1079-7114
Abstract
Direct correlation functions (DCFs), linked to the second functional derivative of the free energy with respect to the one-particle density, play a fundamental role in a statistical mechanics description of matter. This holds, in particular, for the ordered phases: DCFs contain information about the local structure including defects and encode the thermodynamic properties of crystalline solids; they open a route to the elastic constants beyond low temperature expansions. Via a demanding numerical approach, we have explicitly calculated for the first time the DCF of a solid: based on the fundamental measure concept, we provide results for the DCF of a hard sphere crystal. We demonstrate that this function differs at coexistence significantly from its liquid counterpart—both in shape as well as in its order of magnitude—because it is dominated by vacancies. We provide evidence that the traditional use of liquid DCFs in functional Taylor expansions of the free energy is conceptually wrong and show that the emergent elastic constants are in good agreement with simulation-based results.
Summary in another language
Subject (DDC)
530 Physics
Keywords
Conference
Review
undefined / . - undefined, undefined. - (undefined; undefined)
Cite This
ISO 690
LIN, Shang-Chun, Martin OETTEL, Johannes M. HÄRING, Rudolf HAUSSMANN, Matthias FUCHS, Gerhard KAHL, 2021. Direct Correlation Function of a Crystalline Solid. In: Physical Review Letters. American Physical Society (APS). 127(8), 085501. ISSN 0031-9007. eISSN 1079-7114. Available under: doi: 10.1103/PhysRevLett.127.085501BibTex
@article{Lin2021Direc-54811, year={2021}, doi={10.1103/PhysRevLett.127.085501}, title={Direct Correlation Function of a Crystalline Solid}, number={8}, volume={127}, issn={0031-9007}, journal={Physical Review Letters}, author={Lin, Shang-Chun and Oettel, Martin and Häring, Johannes M. and Haussmann, Rudolf and Fuchs, Matthias and Kahl, Gerhard}, note={Article Number: 085501} }
RDF
<rdf:RDF xmlns:dcterms="http://purl.org/dc/terms/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bibo="http://purl.org/ontology/bibo/" xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:void="http://rdfs.org/ns/void#" xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/54811"> <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/> <dc:contributor>Lin, Shang-Chun</dc:contributor> <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/54811/1/Lin_2-1blp9s27tihy9.pdf"/> <dcterms:title>Direct Correlation Function of a Crystalline Solid</dcterms:title> <dc:creator>Kahl, Gerhard</dc:creator> <dc:contributor>Oettel, Martin</dc:contributor> <dc:contributor>Kahl, Gerhard</dc:contributor> <dcterms:issued>2021</dcterms:issued> <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-09-07T08:04:35Z</dc:date> <dc:creator>Haussmann, Rudolf</dc:creator> <dc:contributor>Häring, Johannes M.</dc:contributor> <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/54811/1/Lin_2-1blp9s27tihy9.pdf"/> <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-09-07T08:04:35Z</dcterms:available> <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/54811"/> <dc:creator>Fuchs, Matthias</dc:creator> <dcterms:abstract xml:lang="eng">Direct correlation functions (DCFs), linked to the second functional derivative of the free energy with respect to the one-particle density, play a fundamental role in a statistical mechanics description of matter. This holds, in particular, for the ordered phases: DCFs contain information about the local structure including defects and encode the thermodynamic properties of crystalline solids; they open a route to the elastic constants beyond low temperature expansions. Via a demanding numerical approach, we have explicitly calculated for the first time the DCF of a solid: based on the fundamental measure concept, we provide results for the DCF of a hard sphere crystal. We demonstrate that this function differs at coexistence significantly from its liquid counterpart—both in shape as well as in its order of magnitude—because it is dominated by vacancies. We provide evidence that the traditional use of liquid DCFs in functional Taylor expansions of the free energy is conceptually wrong and show that the emergent elastic constants are in good agreement with simulation-based results.</dcterms:abstract> <dc:contributor>Haussmann, Rudolf</dc:contributor> <dc:contributor>Fuchs, Matthias</dc:contributor> <dc:language>eng</dc:language> <dc:creator>Oettel, Martin</dc:creator> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dc:creator>Lin, Shang-Chun</dc:creator> <dc:creator>Häring, Johannes M.</dc:creator> <foaf:homepage rdf:resource="http://localhost:8080/"/> <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/> </rdf:Description> </rdf:RDF>
Internal note
xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter
Examination date of dissertation
Method of financing
Comment on publication
Alliance license
Corresponding Authors der Uni Konstanz vorhanden
International Co-Authors
Bibliography of Konstanz
Yes
Refereed
Yes