Structure and dynamics of the Lennard-Jones fcc-solid focusing on melting precursors

dc.contributor.authorMausbach, Peter
dc.contributor.authorFingerhut, Robin
dc.contributor.authorVrabec, Jadran
dc.date.accessioned2020-11-13T16:46:44Z
dc.date.available2020-11-13T16:46:44Z
dc.date.issued2020-09-09
dc.descriptionThis article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 153, 104506 (2020) and may be found at https://doi.org/10.1063/5.0015371.en
dc.description.abstractThe Lennard-Jones potential is taken as a basis to study the structure and dynamics of the face centered cubic (fcc) solid along an isochore from low temperatures up to the solid/fluid transition. The Z method is applied to estimate the melting point. Molecular dynamics simulations are used to calculate the pair distribution function, numbers of nearest neighbors, and the translational order parameter, analyzing the weakening of the fcc-symmetry due to emerging premelting effects. A range of dynamic properties, such as the mean-squared displacement, non-Gaussian parameter, Debye–Waller factor, and vibrational density of states, is considered for the analysis of the solid state. All of these parameters clearly show that bulk mobility is activated at about 2/3 of the melting temperature, known as the Tammann temperature. This indicates that vibrational motion of atoms is not maintained exclusively in the entire stable solid state and that collective atomic motion constitutes a precursor of the melting process.en
dc.identifier.eissn1089-7690
dc.identifier.issn0021-9606
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/11940
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-10831
dc.language.isoenen
dc.relation.ispartof10.14279/depositonce-17521
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc541 Physikalische Chemiede
dc.subject.otherLennard Jones fcc-soliden
dc.subject.othersolid/fluid transitionen
dc.subject.othermelting precursorsen
dc.subject.otherZ methoden
dc.subject.otherpair distribution functionen
dc.subject.othernumbers of nearest neighborsen
dc.subject.othertranslational order parameteren
dc.subject.othermean-squared displacementen
dc.subject.othernon-Gaussian parameteren
dc.subject.otherDebye-Waller factoren
dc.subject.othervibrational density of statesen
dc.subject.otherTammann temperatureen
dc.titleStructure and dynamics of the Lennard-Jones fcc-solid focusing on melting precursorsen
dc.typeArticleen
dc.type.versionacceptedVersionen
dcterms.bibliographicCitation.articlenumber104506en
dcterms.bibliographicCitation.doi10.1063/5.0015371en
dcterms.bibliographicCitation.journaltitleJournal of Chemical Physicsen
dcterms.bibliographicCitation.originalpublishernameAmerican Institute of Physics (AIP)en
dcterms.bibliographicCitation.originalpublisherplaceMelville, NYen
dcterms.bibliographicCitation.volume153en
tub.accessrights.dnbfreeen
tub.affiliationFak. 3 Prozesswissenschaften::Inst. Prozess- und Verfahrenstechnik::FG Thermodynamik und Thermische Verfahrenstechnikde
tub.affiliation.facultyFak. 3 Prozesswissenschaftende
tub.affiliation.groupFG Thermodynamik und Thermische Verfahrenstechnikde
tub.affiliation.instituteInst. Prozess- und Verfahrenstechnikde
tub.publisher.universityorinstitutionTechnische Universität Berlinen

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