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Título: Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study
Autor: Calderín, Lázaro
González, David J.
González, Luis Enrique
López, José Manuel
Año del Documento: 2008
Editorial: American Institute of Physics
Descripción: Producción Científica
Documento Fuente: Journal of Chemical Physics, v. 129, n. 19, (2008), p. 1-12
Resumen: We report on a study of several structural, dynamic, and electronic properties of liquid Sn at a thermodynamic state close to the triple point (573 K) and another one at a higher temperature (1273 K). This study has been performed by ab initio molecular dynamics simulations using 205 atoms and around 20 ps of simulation time. The calculated static structures show a good agreement with the available experimental data. The dynamic structure factors fairly agree with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The calculated dispersion relations exhibit a positive dispersion, although not so marked as suggested by the experiment; moreover, its slope at the long-wavelength limit compares favorably with the experimental sound velocity. Electron densities near selected triplets of atoms are similar to those appearing in the solid phases, but these features have an extremely short lifetime, so they should not be considered as solid remnants in the melt.
Materias (normalizadas): Dinámica molecular
Revisión por Pares: SI
DOI: 10.1063/1.3020304
Version del Editor:
Propietario de los Derechos: © Todos los derechos reservados
Idioma: eng
Derechos: info:eu-repo/semantics/restrictedAccess
Aparece en las colecciones:DEP33 - Artículos de revista

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