Ab initio calculation of thermodynamic, transport, and optical properties of CH2 plastics
This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH2 at density 0.954 g/cm3 in the temperature range from 5 kK up to 100 kK. The calculation is based on the quantum molecular dynamics, density functional theory, an...
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| Veröffentlicht in: | Physics of plasmas 2015-05, Vol.22 (5), p.53303 |
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| creator | Knyazev, D. V. Levashov, P. R. |
| description | This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH2 at density 0.954 g/cm3 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 σ1DC(T) has a step-like shape: σ1DC(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 σ1DC(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 σ1(ω) at 5 kK has the distinct non-Drude shape with the peak at ω ≈ 10 eV. This behavior of σ1(ω) was explained by the dip at the electron DOS. |
| doi_str_mv | 10.1063/1.4919963 |
| format | Article |
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V. ; Levashov, P. R.</creator><creatorcontrib>Knyazev, D. V. ; Levashov, P. R.</creatorcontrib><description>This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH2 at density 0.954 g/cm3 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 σ1DC(T) has a step-like shape: σ1DC(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 σ1DC(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 σ1(ω) at 5 kK has the distinct non-Drude shape with the peak at ω ≈ 10 eV. This behavior of σ1(ω) was explained by the dip at the electron DOS.</description><identifier>ISSN: 1070-664X</identifier><identifier>EISSN: 1089-7674</identifier><identifier>DOI: 10.1063/1.4919963</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Chemical potential ; Composition effects ; Density functional theory ; Density of states ; Electrical resistivity ; Electron density ; Electron energy ; Mathematical analysis ; Molecular dynamics ; Optical properties ; Organic chemistry ; Plasma physics ; Polymers ; Temperature dependence ; Transport</subject><ispartof>Physics of plasmas, 2015-05, Vol.22 (5), p.53303</ispartof><rights>2015 AIP Publishing LLC.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c358t-ccfcbbe85d1df6ef546f5c923419e47018ff8edad2d3470de3eaae2fc4571fc03</citedby><cites>FETCH-LOGICAL-c358t-ccfcbbe85d1df6ef546f5c923419e47018ff8edad2d3470de3eaae2fc4571fc03</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,27929,27930</link.rule.ids></links><search><creatorcontrib>Knyazev, D. V.</creatorcontrib><creatorcontrib>Levashov, P. R.</creatorcontrib><title>Ab initio calculation of thermodynamic, transport, and optical properties of CH2 plastics</title><title>Physics of plasmas</title><description>This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH2 at density 0.954 g/cm3 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 σ1DC(T) has a step-like shape: σ1DC(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 σ1DC(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 σ1(ω) at 5 kK has the distinct non-Drude shape with the peak at ω ≈ 10 eV. This behavior of σ1(ω) was explained by the dip at the electron DOS.</description><subject>Chemical potential</subject><subject>Composition effects</subject><subject>Density functional theory</subject><subject>Density of states</subject><subject>Electrical resistivity</subject><subject>Electron density</subject><subject>Electron energy</subject><subject>Mathematical analysis</subject><subject>Molecular dynamics</subject><subject>Optical properties</subject><subject>Organic chemistry</subject><subject>Plasma physics</subject><subject>Polymers</subject><subject>Temperature dependence</subject><subject>Transport</subject><issn>1070-664X</issn><issn>1089-7674</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNotUE1LAzEUDKJgrR78BwFPQrcmm2ySPZZirVDwoqCnkOYDU3Y3a5Ie-u_N0p7ePN7Mm2EAeMRoiREjL3hJW9y2jFyBGUairTjj9HrCHFWM0e9bcJfSASFEWSNm4Ge1h37w2QeoVaePnSpwgMHB_GtjH8xpUL3XC5ijGtIYYl5ANRgYxuyLAI4xjDZmb9OkWW9rOHYqlVu6BzdOdck-XOYcfG1eP9fbavfx9r5e7SpNGpErrZ3e761oDDaOWddQ5hrd1oTi1lKOsHBOWKNMbUhZjSVWKVs7TRuOnUZkDp7Of0uUv6NNWR7CMQ7FUta4ppwzLHhhPZ9ZOoaUonVyjL5X8SQxklNzEstLc-QfkUJhjA</recordid><startdate>201505</startdate><enddate>201505</enddate><creator>Knyazev, D. 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R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c358t-ccfcbbe85d1df6ef546f5c923419e47018ff8edad2d3470de3eaae2fc4571fc03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Chemical potential</topic><topic>Composition effects</topic><topic>Density functional theory</topic><topic>Density of states</topic><topic>Electrical resistivity</topic><topic>Electron density</topic><topic>Electron energy</topic><topic>Mathematical analysis</topic><topic>Molecular dynamics</topic><topic>Optical properties</topic><topic>Organic chemistry</topic><topic>Plasma physics</topic><topic>Polymers</topic><topic>Temperature dependence</topic><topic>Transport</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Knyazev, D. V.</creatorcontrib><creatorcontrib>Levashov, P. 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The additional analysis based on the investigation of the electron density of states (DOS) is performed. The rapid growth of σ1DC(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 σ1(ω) at 5 kK has the distinct non-Drude shape with the peak at ω ≈ 10 eV. This behavior of σ1(ω) was explained by the dip at the electron DOS.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4919963</doi><oa>free_for_read</oa></addata></record> |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Chemical potential Composition effects Density functional theory Density of states Electrical resistivity Electron density Electron energy Mathematical analysis Molecular dynamics Optical properties Organic chemistry Plasma physics Polymers Temperature dependence Transport |
| title | Ab initio calculation of thermodynamic, transport, and optical properties of CH2 plastics |
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