Coarse-grained density and compressibility of nonideal crystals : General theory and an application to cluster crystals

Häring, Johannes M.; Walz, Christof; Szamel, Grzegorz; Fuchs, Matthias

Coarse-grained density and compressibility of nonideal crystals : General theory and an application to cluster crystals

Dateien

Haering_0-310660.pdfGröße: 509.45 KBDownloads: 222

Datum

2015

Autor:innen

Häring, Johannes M.

Walz, Christof

Szamel, Grzegorz

Fuchs, Matthias

Open Access-Veröffentlichung

Open Access Green

Sammlungen

Physik

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

Physical Review B. 2015, 92, 184103. ISSN 0163-1829. eISSN 1095-3795. Available under: doi: 10.1103/PhysRevB.92.184103

Zusammenfassung

The isothermal compressibility of a general crystal is analyzed within classical density functional theory. Our approach can be used for homogeneous and unstrained crystals containing an arbitrarily high density of local defects. We start by coarse-graining the microscopic particle density and then obtain the long-wavelength limits of the correlation functions of elasticity theory and the thermodynamic derivates. We explicitly show that the long-wavelength limit of the microscopic density correlation function differs from the isothermal compressibility. We apply our theory to crystals consisting of soft particles which can multiply occupy lattice sites ("cluster crystals"). The multiple occupancy results in a strong local disorder over an extended range of temperatures. We determine the cluster crystals isothermal compressibility, the fluctuations of the lattice occupation numbers and theircorrelation functions, and the dispersion relations. We also discuss their low-temperature phase diagram.

Fachgebiet (DDC)

530 Physik

Zitieren

ISO 690

HÄRING, Johannes M., Christof WALZ, Grzegorz SZAMEL, Matthias FUCHS, 2015. Coarse-grained density and compressibility of nonideal crystals : General theory and an application to cluster crystals. In: Physical Review B. 2015, 92, 184103. ISSN 0163-1829. eISSN 1095-3795. Available under: doi: 10.1103/PhysRevB.92.184103

BibTex

@article{Haring2015Coars-32298,
  year={2015},
  doi={10.1103/PhysRevB.92.184103},
  title={Coarse-grained density and compressibility of nonideal crystals : General theory and an application to cluster crystals},
  volume={92},
  issn={0163-1829},
  journal={Physical Review B},
  author={Häring, Johannes M. and Walz, Christof and Szamel, Grzegorz and Fuchs, Matthias},
  note={Article Number: 184103}
}

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/123456789/32298">
    <dc:creator>Walz, Christof</dc:creator>
    <dc:creator>Häring, Johannes M.</dc:creator>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/32298"/>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dcterms:issued>2015</dcterms:issued>
    <dc:rights>terms-of-use</dc:rights>
    <dc:language>eng</dc:language>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dc:creator>Fuchs, Matthias</dc:creator>
    <dc:creator>Szamel, Grzegorz</dc:creator>
    <dcterms:abstract xml:lang="eng">The isothermal compressibility of a general crystal is analyzed within classical density functional theory. Our approach can be used for homogeneous and unstrained crystals containing an arbitrarily high density of local defects. We start by coarse-graining the microscopic particle density and then obtain the long-wavelength limits of the correlation functions of elasticity theory and the thermodynamic derivates. We explicitly show that the long-wavelength limit of the microscopic density correlation function differs from the isothermal compressibility. We apply our theory to crystals consisting of soft particles which can multiply occupy lattice sites ("cluster crystals"). The multiple occupancy results in a strong local disorder over an extended range of temperatures. We determine the cluster crystals isothermal compressibility, the fluctuations of the lattice occupation numbers and theircorrelation functions, and the dispersion relations. We also discuss their low-temperature phase diagram.</dcterms:abstract>
    <dc:contributor>Fuchs, Matthias</dc:contributor>
    <dc:contributor>Szamel, Grzegorz</dc:contributor>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/32298/1/Haering_0-310660.pdf"/>
    <dc:contributor>Häring, Johannes M.</dc:contributor>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/32298/1/Haering_0-310660.pdf"/>
    <dcterms:title>Coarse-grained density and compressibility of nonideal crystals : General theory and an application to cluster crystals</dcterms:title>
    <dc:contributor>Walz, Christof</dc:contributor>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2015-12-01T14:56:09Z</dc:date>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2015-12-01T14:56:09Z</dcterms:available>
  </rdf:Description>
</rdf:RDF>

Universitätsbibliographie

Ja