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    • Dpto. Física Teórica, Atómica y Óptica
    • DEP33 - Artículos de revista
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    • DEP33 - Artículos de revista
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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/2446

    Título
    Microscopic dynamics in the liquid Li-Na alloy: An ab initio molecular dynamics study
    Autor
    González Fernández, David JoséAutoridad UVA
    González Tesedo, Luis EnriqueAutoridad UVA
    López Rodríguez, José ManuelAutoridad UVA Orcid
    Stott, Malcolm J.
    Año del Documento
    2004
    Editorial
    The American Physical Society
    Descripción
    Producción Científica
    Documento Fuente
    Physical Review E, vol. 69, n 3 (2004), p.1-14
    Abstract
    We present results for several structural and dynamical properties of the liquid Li1-xNax alloy. The study has been carried out by means of the orbital-free ab initio molecular dynamics method, combined with local ionic pseudopotentials constructed within the same framework. We obtain good agreement with the available experimental data, reproducing accurately, the strong homocoordinating tendencies exhibited by this alloy. The calculated partial dynamic structure factors exhibit clear side peaks whose frequencies, for q<~0.25Å-1, correspond to the hydrodynamic sound dispersion of the binary alloy, whereas for larger q values fast and slow sound modes are identified. The mass ratio in this system, mNa/mLi≈3, is the smallest one so far for which the fast mode is observed.
    Materias (normalizadas)
    Líquidos
    Dinámica molecular
    Compresibilidad
    Revisión por pares
    SI
    DOI
    10.1103/PhysRevE.69.031205
    Version del Editor
    http://link.aps.org/doi/10.1103/PhysRevE.69.031205
    Propietario de los Derechos
    © Todos los derechos reservados
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/2446
    Derechos
    restrictedAccess
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    • DEP33 - Artículos de revista [199]
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    Universidad de Valladolid

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