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Título
Dynamical properties of liquid Al near melting: An orbital-free molecular dynamics study
Autor
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
Resumo
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
Version del Editor
Propietario de los Derechos
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Idioma
eng
Derechos
restrictedAccess
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