National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6.
Département de Physique, Université de Montréal, Montréal, Québec, Canada H3T 1J4.
Phys Rev E. 2017 Nov;96(5-1):053206. doi: 10.1103/PhysRevE.96.053206. Epub 2017 Nov 27.
We study the conductivities σ of (i) the equilibrium isochoric state σ_{is}, (ii) the equilibrium isobaric state σ_{ib}, and also the (iii) nonequilibrium ultrafast matter state σ_{uf} with the ion temperature T_{i} less than the electron temperature T_{e}. Aluminum, lithium, and carbon are considered, being increasingly complex warm dense matter systems, with carbon having transient covalent bonds. First-principles calculations, i.e., neutral-pseudoatom (NPA) calculations and density-functional theory (DFT) with molecular-dynamics (MD) simulations, are compared where possible with experimental data to characterize σ_{ic}, σ_{ib}, and σ_{uf}. The NPA σ_{ib} is closest to the available experimental data when compared to results from DFT with MD simulations, where simulations of about 64-125 atoms are typically used. The published conductivities for Li are reviewed and the value at a temperature of 4.5 eV is examined using supporting x-ray Thomson-scattering calculations. A physical picture of the variations of σ with temperature and density applicable to these materials is given. The insensitivity of σ to T_{e} below 10 eV for carbon, compared to Al and Li, is clarified.
我们研究了(i)等容平衡态 σ_{is}、(ii)等压平衡态 σ_{ib}以及(iii)离子温度 T_{i}小于电子温度 T_{e}的非平衡超快物质态 σ_{uf}的电导率。考虑了铝、锂和碳,它们是越来越复杂的温稠密物质体系,其中碳具有瞬态共价键。尽可能地将第一性原理计算(即中性拟原子(NPA)计算和密度泛函理论(DFT)与分子动力学(MD)模拟)与实验数据进行比较,以表征 σ_{ic}、σ_{ib}和 σ_{uf}。与 DFT 与 MD 模拟的结果相比,NPA σ_{ib}与可用的实验数据最接近,其中通常使用约 64-125 个原子的模拟。我们回顾了 Li 的已发表电导率,并使用支持的 X 射线汤姆逊散射计算检查了在 4.5 eV 温度下的电导率值。给出了适用于这些材料的 σ 随温度和密度变化的物理图像。与 Al 和 Li 相比,碳的 σ_{uf}对 T_{e}的不敏感性低于 10 eV,这一点得到了澄清。