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    Título
    First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting
    Autor
    G. del Río, Beatriz
    Pascual, Carlos
    Rodríguez, O.
    González Tesedo, Luis EnriqueAutoridad UVA
    González Fernández, David JoséAutoridad UVA
    Año del Documento
    2020
    Editorial
    Institute for Condensed Matter Physics
    Descripción
    Producción Científica
    Documento Fuente
    Condensed Matter Physics, 2020, Vol. 23, No 2, 23606: 1–12
    Resumo
    We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its second peak displays an asymmetric shape which suggests a signi1cant local icosahedral short-range order. The dynamical structure reveals propagating density 2uctuations whose dispersión relation has been evaluated; moreover, its long wavelength limit is compatible with their respective experimental sound velocity. Results are reported for the longitudinal and transverse current spectral functions as well as for the respective dispersion relations. We also analyze the possible appearance of transverse-like low-energy excitations in the calculated dynamic structure factors. Several transport coeWcients have been evaluated and compared with the available experimental data.
    Materias Unesco
    22 Física
    Palabras Clave
    Liquid metals
    ISSN
    1607-324X
    Revisión por pares
    SI
    DOI
    10.5488/CMP.23.23606
    Patrocinador
    Junta de Castilla y León (Ref. project VA124G18)
    Ministerio de Economía, Industria y Competitividad (Project PGC2018-093745-B-I00) and FEDER
    Version del Editor
    http://www.icmp.lviv.ua/journal/
    Propietario de los Derechos
    © 2020 Institute for Condensed Matter Physics
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/42619
    Tipo de versión
    info:eu-repo/semantics/acceptedVersion
    Derechos
    openAccess
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    • DEP33 - Artículos de revista [199]
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