Abstract
Several static and dynamic properties of liquid transition metals Cr, Mn and Co are studied for the first time using the orbital free ab-initio molecular dynamics simulation (OF-AIMD). This method is based on the density functional theory (DFT) which accounts for the electronic energy of the system whereas the interionic forces are derived from the electronic energy via the Hellman-Feynman theorem. The external energy functional is treated with a local pseudopotential. Results are reported for static structure factors, isothermal compressibility, diffusion coeffcients, sound velocity and viscosity and comparison is performed with the available experimental data and other theoretical calculations.
Highlights
We have studied some static and dynamic properties of three liquid transition metals namely, l-Cr, l-Mn and l-Co by using the Orbital Free Ab-initio Molecular Dynamics (OF-ab-initio molecular dynamics simulation methods (AIMD)) simulation method
We have studied some static and dynamic properties of three liquid transition metals namely, l-Cr, l-Mn and l-Co by using the Orbital Free Ab-initio Molecular Dynamics (OF-AIMD) simulation method
The calculated static structure agrees well with diffraction data and the calculated diffusion coefficients show a qualitative agreement with other theoretical estimates
Summary
We have studied some static and dynamic properties of three liquid transition metals namely, l-Cr, l-Mn and l-Co by using the Orbital Free Ab-initio Molecular Dynamics (OF-AIMD) simulation method. These elements are lying in the middle of the 3d series and share some common features with the other transition metals. The AIMD methods based on Kohn-Sham orbital version of DFT (KS-AIMD methods) are, in principle, more accurate, they imply heavy computational demands that limit both the size of simulation box and the simulation time This limitation becomes worse if d-electrons are included in the calculation.
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