Ab initio calculation of thermodynamic, transport, and optical properties of CH2 plastics

被引:13
作者
Knyazev, D. V. [1 ,2 ,3 ]
Levashov, P. R. [1 ,4 ]
机构
[1] Joint Inst High Temp RAS, Moscow 125412, Russia
[2] State Univ, Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia
[3] Natl Res Ctr Kurchatov Inst, Inst Theoret & Expt Phys, State Sci Ctr Russian Federat, Moscow 117218, Russia
[4] Tomsk State Univ, Tomsk 634050, Russia
基金
俄罗斯基础研究基金会;
关键词
MOLECULAR-DYNAMICS; SIMULATION; ALUMINUM; CONDUCTIVITY; TRANSITION; PULSE; HOT;
D O I
10.1063/1.4919963
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
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/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(1DC)(T) has a step-like shape: sigma(1DC)(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(1DC) (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)(x) at 5 kK has the distinct non-Drude shape with the peak at omega approximate to 10 eV. This behavior of sigma(1)(x) was explained by the dip at the electron DOS. (C) 2015 AIP Publishing LLC.
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页数:10
相关论文
共 52 条
[1]   The Electron Transport Coefficients of Boron and Silicon Plasma [J].
Apfelbaum, E. M. .
CONTRIBUTIONS TO PLASMA PHYSICS, 2013, 53 (4-5) :317-325
[2]  
Ashcroft N. W., 1976, Solid State Physics, P425
[3]   IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].
BLOCHL, PE ;
JEPSEN, O ;
ANDERSEN, OK .
PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233
[4]   Properties of fluid deuterium under double-shock compression to several Mbar [J].
Boehly, TR ;
Hicks, DG ;
Celliers, PM ;
Collins, TJB ;
Earley, R ;
Eggert, JH ;
Jacobs-Perkins, D ;
Moon, SJ ;
Vianello, E ;
Meyerhofer, DD ;
Collins, GW .
PHYSICS OF PLASMAS, 2004, 11 (09) :L49-L52
[5]   Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics [J].
Chantawansri, Tanya L. ;
Sirk, Timothy W. ;
Byrd, Edward F. C. ;
Andzelm, Jan W. ;
Rice, Betsy M. .
JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (20)
[6]   LAW OF WIEDEMANN AND FRANZ [J].
CHESTER, GV ;
THELLUNG, A .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1961, 77 (497) :1005-&
[7]   Dynamical and optical properties of warm dense hydrogen [J].
Collins, LA ;
Bickham, SR ;
Kress, JD ;
Mazevet, S ;
Lenosky, TJ ;
Troullier, NJ ;
Windl, W .
PHYSICAL REVIEW B, 2001, 63 (18)
[8]   Density-functional calculations of the liquid deuterium Hugoniot, reshock, and reverberation timing [J].
Desjarlais, MP .
PHYSICAL REVIEW B, 2003, 68 (06)
[9]   Electrical conductivity for warm, dense aluminum plasmas and liquids [J].
Desjarlais, MP ;
Kress, JD ;
Collins, LA .
PHYSICAL REVIEW E, 2002, 66 (02)
[10]   Electrical and thermal conductivities in dense plasmas [J].
Faussurier, G. ;
Blancard, C. ;
Combis, P. ;
Videau, L. .
PHYSICS OF PLASMAS, 2014, 21 (09)