Transport and dielectric properties of dense ionized matter from the average-atom RESEOS model

A new Sesame‐type table for the electrical conductivity of aluminium is described. The table is based on density functional theory calculations and ranges from 10−3 to 1 times solid density (2.7 g/cm3), and from 10−2 to 103 eV in temperature. The table is compared with other those of simulations and to experiments and is generally in good agreement. The high‐temperature, classical limit of the conductivity is recovered for the highest temperatures and lowest densities. The table is critically evaluated, and directions for improvements are discussed.

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

Tabular electrical conductivity for aluminium

Starrett

Perriot

Shaffer

et al. 2019

“…[1,2] Numerical simulation of such experiments gives valuable additional information that cannot be obtained from measurements. Some of recent works comprise a kinetic approach [5] including a chemical picture model, [6,7] an average atom model, [8] a quantum statistical model, [9] and the Ioffe-Regel estimation. Various methods exist to obtain these properties at different regions of a phase diagram.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic, transport, and optical properties of dense silver plasma calculated using the GreeKuP code

Knyazev

Levashov

2018

The transport and optical properties of a dense silver plasma are calculated using our parallel GreeKuP code. The code uses the results of Vienna ab initio simulation package (VASP) as input information and is based upon the Kubo-Greenwood formula. The calculation is performed at the normal density 10.5 g/cm 3 and 3 kK ≤ T ≤ 20 kK. Under these conditions, the results are strongly influenced by the presence of the d-electrons in silver: the real part of dynamic electrical conductivity has a non-Drude shape, the temperature dependence of thermal conductivity is non-monotonic, and the Wiedemann-Franz law is violated. KEYWORDSGreeKuP code, Kubo-Greenwood formula, quantum molecular dynamics, transport and optical properties 1 2 COMPUTATIONAL TECHNIQUEOnly some of the issues concerning the computation technique will be discussed here. For more detailed descriptions, one may refer to our earlier paper [23] and earlier works. [16,17] Contrib. Plasma Phys.

“…Two groups of approaches are widely used for the calculation of electrical conductivity and the equation of state for condensed matter (solid density and higher): ab initio modelling based on quantum molecular dynamics (QMD) methods and average atom model (AAM) . These methods are valid for the calculation of crystal and dense liquids properties.…”

Section: Introductionmentioning

confidence: 99%

Equation of state and transport properties of metals in warm dense matter regime

Хомкин

Шумихин

2017

The equation of state, composition, and electrical conductivity are calculated for the supercritical ionized fluid of aluminium. For calculation, we used the previously proposed chemical plasma model called “3+”‐component. The model includes atoms, immersed in jellium, and thermal electrons and ions. Part of the bound states electron density is referred to as jellium. The density of electron jellium increases with the compression of atomic gas and does not depend on temperature directly. The emergence of jellium can be termed the process of ionization in the full sense of the word. The conductivity of dense vapours is determined by the sum of the conductivity of the thermal electrons, calculated according to the Frost formula, and the conductivity of jellium, calculated according to the Regel–Ioffe formula. At compression, the electrical conductivity passes through the minimum from the conductivity of thermal electrons to the conductivity of electrons of jellium accordingly. Calculations of the equation of state and the electrical conductivity of supercritical metal vapours agree well with physical and numerical experimental data.