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Title: Ab initio calculation of thermodynamic, transport, and optical properties of CH{sub 2} plastics

Abstract

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.

Authors:
 [1];  [2];  [3];  [1];  [3]
  1. Joint Institute for High Temperatures RAS, Izhorskaya 13 bldg. 2, Moscow 125412 (Russian Federation)
  2. (State University), Institutskiy per. 9, Dolgoprudny, Moscow Region 141700 (Russian Federation)
  3. (Russian Federation)
Publication Date:
OSTI Identifier:
22410344
Resource Type:
Journal Article
Journal Name:
Physics of Plasmas
Additional Journal Information:
Journal Volume: 22; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1070-664X
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, 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

Citation Formats

Knyazev, D. V., Moscow Institute of Physics and Technology, State Scientific Center of the Russian Federation – Institute for Theoretical and Experimental Physics of National Research Centre “Kurchatov Institute,” Bolshaya Cheremushkinskaya 25, 117218 Moscow, Levashov, P. R., and Tomsk State University, Lenin Prospekt 36, Tomsk 634050. Ab initio calculation of thermodynamic, transport, and optical properties of CH{sub 2} plastics. United States: N. p., 2015. Web. doi:10.1063/1.4919963.
Knyazev, D. V., Moscow Institute of Physics and Technology, State Scientific Center of the Russian Federation – Institute for Theoretical and Experimental Physics of National Research Centre “Kurchatov Institute,” Bolshaya Cheremushkinskaya 25, 117218 Moscow, Levashov, P. R., & Tomsk State University, Lenin Prospekt 36, Tomsk 634050. Ab initio calculation of thermodynamic, transport, and optical properties of CH{sub 2} plastics. United States. doi:10.1063/1.4919963.
Knyazev, D. V., Moscow Institute of Physics and Technology, State Scientific Center of the Russian Federation – Institute for Theoretical and Experimental Physics of National Research Centre “Kurchatov Institute,” Bolshaya Cheremushkinskaya 25, 117218 Moscow, Levashov, P. R., and Tomsk State University, Lenin Prospekt 36, Tomsk 634050. Fri . "Ab initio calculation of thermodynamic, transport, and optical properties of CH{sub 2} plastics". United States. doi:10.1063/1.4919963.
@article{osti_22410344,
title = {Ab initio calculation of thermodynamic, transport, and optical properties of CH{sub 2} plastics},
author = {Knyazev, D. V. and Moscow Institute of Physics and Technology and State Scientific Center of the Russian Federation – Institute for Theoretical and Experimental Physics of National Research Centre “Kurchatov Institute,” Bolshaya Cheremushkinskaya 25, 117218 Moscow and Levashov, P. R. and Tomsk State University, Lenin Prospekt 36, Tomsk 634050},
abstractNote = {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.},
doi = {10.1063/1.4919963},
journal = {Physics of Plasmas},
issn = {1070-664X},
number = 5,
volume = 22,
place = {United States},
year = {2015},
month = {5}
}