Orbital Free Ab Initio Molecular Dynamics Simulation Study of Static and Dynamic Properties of Liquid Binary Alloys

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.