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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/10324/2520

    Título
    Dynamical properties of liquid Al near melting: An orbital-free 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
    2002
    Editorial
    The American Physical Society
    Descripción
    Producción Científica
    Documento Fuente
    Physical Review B, v. 65, n. 18, (2002) p. 1-13
    Abstract
    The static and dynamic structure of liquid Al is studied using the orbital free ab initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T=943 and 1323 K, for which x-ray and neutron scattering data are available. A kinetic-energy functional which fulfills a number of physically relevant conditions is employed, along with a local first-principles pseudopotential. In addition to a comparison with experiment, we also compare our ab initio results with those obtained from conventional molecular-dynamics simulations using effective interionic pair potentials derived from second-order pseudopotential perturbation theory.
    Materias (normalizadas)
    Dinámica molecular
    Revisión por pares
    SI
    DOI
    10.1103/PhysRevB.65.184201
    Version del Editor
    http://link.aps.org/doi/10.1103/PhysRevB.65.184201
    Propietario de los Derechos
    © Todos los derechos reservados
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/2520
    Derechos
    restrictedAccess
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    • DEP33 - Artículos de revista [199]
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    Universidad de Valladolid

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