RT info:eu-repo/semantics/article
T1 Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study
A1 Calderín, Lázaro
A1 González Fernández, David José
A1 González Tesedo, Luis Enrique
A1 López Rodríguez, José Manuel
K1 Dinámica molecular
AB 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.
PB American Institute of Physics
YR 2008
FD 2008
LK http://uvadoc.uva.es/handle/10324/2522
UL http://uvadoc.uva.es/handle/10324/2522
LA eng
NO Journal of Chemical Physics, v. 129, n. 19, (2008), p. 1-12
NO Producción Científica
DS UVaDOC
RD 28-nov-2024