Reduced ionic diffusion by the dynamic electron–ion collisions in warm dense hydrogen

Yu-Hua Yao, Q. Zeng, Ke-Ming Chen, D. Kang, Yong Hou, Q. Ma, Jiayu Dai
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引用次数: 5

Abstract

The dynamic electron-ion collisions play an important role in determining the static and transport properties of warm dense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm dense hydrogen. Compared with the results from quantum molecular dynamics and orbital-free molecular dynamics, the ionic diffusions are largely reduced by involving the dynamic collisions of electrons and ions. This physics is verfied by the quantum Langevin molecular dynamics simulations, which includes electron-ion collisions induced friction into the dynamic equation of ions. Based on these new results, we proposed a model including the correction of collisions induced friction (CIF) of ionic diffusion. The CIF model has been verified to be valid at a wide range of density and temperature. We also compare the results with the one component plasma (OCP), Yukawa OCP (YOCP) and Effective OCP (EOCP) models, showing the significant effect of non-adibatic dynamics.
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热致密氢中动态电子-离子碰撞减少离子扩散
动态电子-离子碰撞对确定热致密物质(WDM)的静态和输运性质起着重要作用。应用电子力场(eFF)方法研究了热致密氢的离子输运性质。与量子分子动力学和无轨道分子动力学的结果相比,引入电子和离子的动态碰撞大大减少了离子扩散。量子朗之万分子动力学模拟验证了这一物理现象,该模拟将电子-离子碰撞引起的摩擦纳入离子动力学方程。基于这些新结果,我们提出了一个包含离子扩散碰撞诱导摩擦(CIF)修正的模型。CIF模型在较宽的密度和温度范围内是有效的。我们还将结果与单组分等离子体(OCP)、Yukawa OCP (YOCP)和Effective OCP (EOCP)模型进行了比较,表明非绝热动力学的影响显著。
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