Ab initio calculation of thermodynamic, transport, and optical properties of CH{sub 2} plastics
- Joint Institute for High Temperatures RAS, Izhorskaya 13 bldg. 2, Moscow 125412 (Russian Federation)
This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH{sub 2} at density 0.954 g/cm{sup 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 σ{sub 1{sub D{sub C}}}(T) has a step-like shape: σ{sub 1{sub D{sub C}}}(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 σ{sub 1{sub D{sub C}}}(T) at 5 kK ≤ T ≤ 10 kK is connected with the increase of DOS at the electron energy equal to the chemical potential ϵ = μ. The frequency dependence of the dynamic electrical conductivity σ{sub 1}(ω) at 5 kK has the distinct non-Drude shape with the peak at ω ≈ 10 eV. This behavior of σ{sub 1}(ω) was explained by the dip at the electron DOS.
- OSTI ID:
- 22410344
- Journal Information:
- Physics of Plasmas, Vol. 22, Issue 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 1070-664X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
70 PLASMA PHYSICS AND FUSION TECHNOLOGY
CHEMICAL PROPERTIES
DENSITY FUNCTIONAL METHOD
ELECTRIC CONDUCTIVITY
ELECTRON DENSITY
EV RANGE
FREQUENCY DEPENDENCE
KUBO FORMULA
MOLECULAR DYNAMICS METHOD
OPTICAL PROPERTIES
PLASTICS
TEMPERATURE DEPENDENCE
THERMODYNAMIC PROPERTIES