液态到致密等离子体铁的第一性原理分子动力学方程。

IF 2.4 3区物理与天体物理 Q1 Mathematics

Physical review. E Pub Date : 2025-01-01 DOI:10.1103/PhysRevE.111.015206

Augustin Blanchet, François Soubiran, Marc Torrent, Jean Clérouin

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引用次数: 0

摘要

我们使用扩展的第一线原理分子动力学模拟计算了铁的状态方程，范围从7.874g/cm^{3}和5500 K到47.2g/cm^{3}和10^{9}K。我们将主要Hugoniot曲线与半经验模型、平均原子模型预测和激波实验结果进行了比较。我们通过沿等杂项的热力学积分推导出了亥姆霍兹自由能和熵。我们通过分析在千兆能级下电子态密度的演变，探索了沿Hugoniot曲线的电离过程。

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First-principles molecular-dynamics equation of state of liquid to dense plasma iron.

We computed the equation of state of iron using extended first-principles molecular dynamics simulations, ranging from 7.874g/cm^{3} and 5500 K up to 47.2g/cm^{3} and 10^{9}K. We compared the principal Hugoniot curve with semiempirical models, average atom-based model predictions, and shock experiment results. We derived the Helmholtz free energy and the entropy via thermodynamic integration along isochores. We explore the ionization processes at play along the Hugoniot curve by analyzing the evolution of the electronic densities of states in the gigabar regime.

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来源期刊

Physical review. E 物理-物理：流体与等离子体

CiteScore

4.60

自引率

16.70%

发文量

审稿时长

3.3 months

期刊介绍： Physical Review E (PRE), broad and interdisciplinary in scope, focuses on collective phenomena of many-body systems, with statistical physics and nonlinear dynamics as the central themes of the journal. Physical Review E publishes recent developments in biological and soft matter physics including granular materials, colloids, complex fluids, liquid crystals, and polymers. The journal covers fluid dynamics and plasma physics and includes sections on computational and interdisciplinary physics, for example, complex networks.