Static and dynamic properties of liquid Fe: An OF-AIMD simulation study

Abstract

A study of static and dynamic properties for liquid Fe using orbital free ab-initio molecular dynamics (OF-AIMD) simulation technique at thermodynamic states near the melting point is presented for the first time. The OF-AIMD simulation method is related to the density functional theory. Different static magnitudes such as static structure factors, isothermal compressibility, pair distribution functions and coordination numbers obtained from simulation are described. And the dynamic properties for both single and collective dynamics such as dynamic structure factors, diffusion coefficients, adiabatic sound velocity, and shear viscosity are also reported. The evaluated results for static and dynamic properties are found to be good in agreement with the available experimental data. Most importantly, a comparison with some KS-AIMD results shows that the degree of accuracy of the present OF-AIMD study is as good as that of the KS-AIMD.