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等容、等压和超快速热致密物质状态下铝、锂和碳的电导率。

Isochoric, isobaric, and ultrafast conductivities of aluminum, lithium, and carbon in the warm dense matter regime.

机构信息

National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6.

Département de Physique, Université de Montréal, Montréal, Québec, Canada H3T 1J4.

出版信息

Phys Rev E. 2017 Nov;96(5-1):053206. doi: 10.1103/PhysRevE.96.053206. Epub 2017 Nov 27.

Abstract

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.

摘要

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。

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