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Título
Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study
Autor
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
Zusammenfassung
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
Version del Editor
Propietario de los Derechos
© Todos los derechos reservados
Idioma
eng
Derechos
restrictedAccess
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