Ab initio calculation of thermodynamic, transport, and optical properties of CH${}_2$ plastics

Abstract

This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH${}_2$ at density 0.954 g/cm${}^3$ in the temperature range from 5 kK up to 100 kK. The calculation is based on the quantum molecular dynamics, density functional theory and the Kubo-Greenwood formula. The temperature dependence of the static electrical conductivity $\sigma (T)$ has a step-like shape: $\sigma (T)$ grows rapidly for 5 kK <= $T$ <= 10 kK and is almost constant for 20 kK <= $T$ <= 60 kK. The additional analysis based on the investigation of the electron density of states (DOS) is performed. The rapid growth of $\sigma (T)$ at 5 kK<= $T$ <= 10 kK is connected with the increase of DOS at the electron energy equal to the chemical potential $\epsilon =\mu$. The frequency dependence of the dynamic electrical conductivity ${\sigma }_1(\omega )$ at 5 kK has the distinct non-Drude shape with the peak at $\omega \approx 10$ eV. This behavior of ${\sigma }_1(\omega )$ was explained by the dip at the electron DOS.

arXiv comment11 pages

References in corpus (5)

• Thermophysical properties of warm dense hydrogen
• Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen
• Transport and optical properties of warm dense aluminum in the two-temperature regime: Ab initio calculation and semiempirical approximation
• Thermophysical properties for shock compressed polystyrene
• Ab initio simulation of complex dielectric function for dense aluminum plasma

Cited by in corpus (2)

• First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons
• Structural, thermodynamic, and transport properties of CH${}_2$ plasma in the two-temperature regime