Static structure, microscopic dynamics and electronic properties of the liquid Bi–Pb alloy. An ab initio molecular dynamics study

We perform an ab initio molecular dynamics study of the static, dynamic and electronic properties of the liquid Bi x Pb 1− x alloy at three concentrations, including the eutectic one, x = 0.55. This alloy is of particular technological interest for its possible use as coolant in fast reactors. Our p...

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Bibliographic Details
Published in:Journal of nuclear materials 2011-04, Vol.411 (1), p.163-170
Main Authors: Souto, J., Alemany, M.M.G., Gallego, L.J., González, L.E., González, D.J.
Format: Article
Language:English
Subjects:
Applied sciences
Controled nuclear fusion plants
Energy
Energy. Thermal use of fuels
Exact sciences and technology
Fission nuclear power plants
Fuels
Installations for energy generation and conversion: thermal and electrical energy
Nuclear fuels
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Summary:We perform an ab initio molecular dynamics study of the static, dynamic and electronic properties of the liquid Bi x Pb 1− x alloy at three concentrations, including the eutectic one, x = 0.55. This alloy is of particular technological interest for its possible use as coolant in fast reactors. Our predictions are in good agreement with the available experimental data. In particular, the computed total static structure factors reproduce accurately the neutron diffraction results, and the predicted adiabatic sound velocity and shear viscosity compare well with the experimental values. The partial dynamic structure factors exhibit clear side peaks indicative of propagating density fluctuations, and the longitudinal and transverse dispersion relations show several branches, which we analyze in detail. The electronic density of states show that the liquid Bi–Pb alloy is a good metal, but with strong deviations from the free-electron parabolic curve.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2011.01.112