Abstract:
Recently, ab initio molecular dynamics simulation has been an effective tool to
study different physical properties of condensed matters. Simulation using the Kohn-
Sham orbitals is much accurate in principle, but it demands very long computational
time. As a consequence, it limits the number of particles (just few hundreds) in a
periodic cell. This limitation may be largely overcome by employing the orbital free
ab initio molecular dynamics (OF-AIMD) simulation method. This method is based
on the Hohenberg-Khon version of the Density Functional Theory (DFT). Here the
exchange and correlation functions are treated by the local density approximation
(LDA). Specefically, in the present work we have studied some static and dynamic
properties of NaK liquid metallic binary alloys. The static properties involve the static
structure factors, isothermal compressibility, partial coordination number etc. The
dynamic properties studied are dynamic structure factors, shear viscosity, diffusion
coefficients, and velocity of sound. Static and dynamic properties calculated from
the OF-AIMD simulation data are found to be good in agreement with the available
experimental and other simulation data.
