Disentangling the effects of non-adiabatic interactions upon ion self-diffusion within warm dense hydrogen
Disentangling the effects of non-adiabatic interactions upon ion self-diffusion within warm dense hydrogen
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DOI：
10.1098/rsta.2023.0034
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发表时间：
2023-08-21
期刊：
影响因子：
5
通讯作者：
White, Thomas G.
中科院分区：
文献类型：
--
作者：
Angermeier, William A.;Scheiner, Brett S.;White, Thomas G.
热致密物质是连接凝聚态物质和经典等离子体物理的参数空间中的一种物质状态。在这个中间区域，我们研究了非绝热电子-离子相互作用对离子动力学的意义。为了将非绝热电子-离子相互作用从绝热电子-离子相互作用中分离出来，我们将非绝热电子力场计算模型中的离子自扩散系数与绝热经典分子动力学模拟进行了比较。通过力匹配算法建立的经典对势确保了模型之间唯一的差异是由于电子惯性。我们采用这种新的方法来表征在广泛的温度和密度范围内热的稠密氢的自扩散的非绝热效应。最后，我们证明了非绝热效应对热致密氢中平衡离子动力学的影响可以忽略不计。这篇文章是“热致密物质中的动态和瞬变过程”主题的一部分。
Warm dense matter is a material state in the region of parameter space connecting condensed matter to classical plasma physics. In this intermediate regime, we investigate the significance of non-adiabatic electron-ion interactions upon ion dynamics. To disentangle non-adiabatic from adiabatic electron-ion interactions, we compare the ion self-diffusion coefficient from the non-adiabatic electron force field computational model with an adiabatic, classical molecular dynamics simulation. A classical pair potential developed through a force-matching algorithm ensures the only difference between the models is due to the electronic inertia. We implement this new method to characterize non-adiabatic effects on the self-diffusion of warm dense hydrogen over a wide range of temperatures and densities. Ultimately we show that the impact of non-adiabatic effects is negligible for equilibrium ion dynamics in warm dense hydrogen.This article is part of the theme issue 'Dynamic and transient processes in warm dense matter'.