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

We report an ab-initio molecular dynamics study of several structural and dynamic
properties of the liquid Li-Pb alloy for several concentrations.
The calculated structural results show good agreement with the available experimental
data [1]. As for the dynamical properties, the single particle dynamics in
the liquid alloy has been studied by evaluating several velocity correlation functions
and the associated diffusion coefficients. Results are also reported for other
transport coefficients, such as the adiabatic sound velocities and shear viscosities.
Finally, from the spectra of the longitudinal current correlation functions, the
longitudinal dispersion curves have been computed.



[1] H Ruppersberg and H Reiter, J. Phys. F: Met. Phys. 12 1311 (1982)