Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting

The dynamic electrical conductivity of dense Zr plasma near melting is calculated using ab initio molecular dynamics and the Kubo–Greenwood formula. The antisymmetrization of the electronic wave function is considered with the determinant of one-electron wave functions; exchange and correlation effe...

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Bibliographic Details
Published in:Symmetry (Basel) 2023-01, Vol.15 (1), p.48
Main Authors: Fokin, Vladimir, Minakov, Dmitry, Levashov, Pavel
Format: Article
Language:English
Subjects:
Alloys
Analysis
conductivity
Eigenvalues
Electric properties
Electrical conductivity
Electrical resistivity
Electrons
emissivity
Energy
Experiments
Functionals
Kramers–Kronig transform
Kubo–Greenwood formula
liquid zirconium
Mathematical analysis
melting
Molecular dynamics
Nuclear facilities
Optical properties
Plasma
Simulation
Temperature
Wave functions
Zirconium
Zirconium alloys
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Summary:The dynamic electrical conductivity of dense Zr plasma near melting is calculated using ab initio molecular dynamics and the Kubo–Greenwood formula. The antisymmetrization of the electronic wave function is considered with the determinant of one-electron wave functions; exchange and correlation effects are treated via an exchange–correlation functional. Optical properties are restored using the Kramers–Kronig transformation. The influence of computational parameters and inner shell electrons on the results is thoroughly investigated. We demonstrate the convergence of our computations and analyze comparison with experimental data.
ISSN:2073-8994
2073-8994
DOI:10.3390/sym15010048