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The Journal of Chemical Physics : Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

By L. Calderín, D. J. González, L. E. González, and J. M. López

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Book Id: WPLBN0002169507
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 18 November 2008

Title: The Journal of Chemical Physics : Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study  
Author: L. Calderín, D. J. González, L. E. González, and J. M. López
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection, The Journal of Chemical Physics Collection
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Publication Date:
Publisher: American Institute of Physics

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D. J. González, L. E. González, And J. M. Lópe, L. C. (n.d.). The Journal of Chemical Physics : Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study. Retrieved from http://community.worldlibrary.net/


Description
Description: 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.

 

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