• español
  • English
  • français
  • Deutsch
  • português (Brasil)
  • italiano
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Listar

    Todo UVaDOCComunidadesPor fecha de publicaciónAutoresMateriasTítulos

    Mi cuenta

    Acceder

    Estadísticas

    Ver Estadísticas de uso

    Compartir

    Ver ítem 
    •   UVaDOC Principal
    • PRODUCCIÓN CIENTÍFICA
    • Departamentos
    • Dpto. Física Teórica, Atómica y Óptica
    • DEP33 - Artículos de revista
    • Ver ítem
    •   UVaDOC Principal
    • PRODUCCIÓN CIENTÍFICA
    • Departamentos
    • Dpto. Física Teórica, Atómica y Óptica
    • DEP33 - Artículos de revista
    • Ver ítem
    • español
    • English
    • français
    • Deutsch
    • português (Brasil)
    • italiano

    Exportar

    RISMendeleyRefworksZotero
    • edm
    • marc
    • xoai
    • qdc
    • ore
    • ese
    • dim
    • uketd_dc
    • oai_dc
    • etdms
    • rdf
    • mods
    • mets
    • didl
    • premis

    Citas

    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/49067

    Título
    Static structure, collective dynamics and transport coefficients in the liquid Li-Pb alloy. An ab initio molecular dynamics study
    Autor
    Alemany, M. M. G.
    Souto Casares, Jaime
    González Tesedo, Luis EnriqueAutoridad UVA
    González Fernández, David JoséAutoridad UVA
    Año del Documento
    2021
    Editorial
    Elsevier
    Descripción
    Producción Científica
    Documento Fuente
    Journal of Molecular Liquids, 2021, vol. 344, 117775
    Resumen
    Several static and dynamic properties of the liquid Li-Pb alloy at diverse compositions, have been calcu-lated by means ofab initiomolecular dynamics simulation study. This alloy has attracted much attentionbecause of the finding of fast sound at the Li0:80Pb0:20composition and also the technological interest ofthe the eutectic composition, Li0:17Pb0:83, as a component of the blanket in fusion reactors.Results are reported for total static structure factors, which are compared with the available experi-mental data. An additional analysis of the structure allows the quantification of the heterocoordinatingtendencies in this alloy, which at the Li0:80Pb0:20composition are largest and lead to a Pb-centered poly-hedral structure, where, however, Li4Pb units are not present.Regarding the collective dynamics, the calculated partial dynamic structure factors exhibit side peaksindicative of propagating density fluctuations, including density fluctuation modes with phase velocitygreater than the hydrodynamic sound velocity. Also, the longitudinal and transverse dispersion relationshave been calculated and its different branches analysed. We find all the high frequency branches tobehave as optic-like modes, contrary to other interpretations in terms of an acoustic-like fast soundmode.Some transport coefficients such as self- and inter-diffusion coefficients, shear viscosities and adiabaticsound velocities, have also been calculated. Finally, the obtained results for the electronic density ofstates clearly indicate the metallic character of the liquid LixPb1 xalloy.
    Palabras Clave
    Ab-initio simulations
    Simulaciones ab-initio
    ISSN
    0167-7322
    Revisión por pares
    SI
    DOI
    10.1016/j.molliq.2021.117775
    Patrocinador
    Ministerio de Economía, Industria y Competitividad - Fondo Europeo de Desarrollo Regional (project PGC2018-093745-B-I00)
    Xunta de Galicia (project GRC ED431C 2020/10)
    Version del Editor
    https://www.sciencedirect.com/science/article/pii/S0167732221025009?via%3Dihub
    Propietario de los Derechos
    © 2021 Elsevier
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/49067
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • PNM - Artículos de revistas [30]
    • DEP33 - Artículos de revista [199]
    Mostrar el registro completo del ítem
    Ficheros en el ítem
    Nombre:
    Static-structure-collective-dynamics.pdf
    Tamaño:
    2.260Mb
    Formato:
    Adobe PDF
    Thumbnail
    Visualizar/Abrir
    Atribución 4.0 InternacionalLa licencia del ítem se describe como Atribución 4.0 Internacional

    Universidad de Valladolid

    Powered by MIT's. DSpace software, Version 5.10