Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting
Abstract
:1. Introduction
2. Computational Methods
2.1. Problem Formulation
- the complex dielectric constant as
- the complex refractive index as
- the normal spectral reflectivity as
- the absorption coefficient as
- the normal spectral emissivity as
2.2. Kubo–Greenwood Formula
2.3. Kramers–Kronig Transform
3. Results and Discussion
4. Conclusions
- We have presented the dynamic electrical conductivity of dense Zr plasma at K and g/cm using the QMD approach and Kubo–Greenwood formula for the first time.
- We have analyzed the influence of simulation parameters of the numerical integration (integration range, integration step) in KKT and the choice of an exchange-correlation functional on the obtained results using normal spectral emissivity as an example.
- We have shown that the inner shell electrons give a limited contribution to the optical properties, so taking into account only the valence electrons provides a good estimate for transport and optical properties.
- We have demonstrated good agreement with the results of our calculations with experiments.
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Fokin, V.; Minakov, D.; Levashov, P. Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting. Symmetry 2023, 15, 48. https://doi.org/10.3390/sym15010048
Fokin V, Minakov D, Levashov P. Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting. Symmetry. 2023; 15(1):48. https://doi.org/10.3390/sym15010048
Chicago/Turabian StyleFokin, Vladimir, Dmitry Minakov, and Pavel Levashov. 2023. "Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting" Symmetry 15, no. 1: 48. https://doi.org/10.3390/sym15010048