Continuation of modelling the physical properties, especially density. The initial theoretical results are pure accordance with experimental data, only for liquid alloys displaying a negative deviation from Raolt’s law. The appeared difficulties come from bad definition the excess entropy or other factors omitted, however they are important in simulation the density.
Viscosity, the second physical properties, was investigated in terms of the well-know theoretical models and ab initio molecular dynamic simulation. Primary simulation the viscosity results are satisfactory. SCIGRESS package was used to work out the ab initio molecular dynamic simulation.
Definition of initial condition, choice of cell, positions of atoms and the more important potential for pure atoms and in alloys is main factor determining data being in good accordance with experimental data. For now, accessible package is insufficient for examination the large number of atoms in cell. For precise simulation is needed VASP package (Vienna Ab Initio Simulation Package), computes an approximate solution to the many-body Schr/o/dinger equation, within density functional theory (DFT), solving the Kohn-Sham equations or within the Hartree-Fock (HF) approximation, solving the Roothnaan equations.