论文标题
液态金属中非绝热电子力的性质
Nature of Non-Adiabatic Electron-Ion Forces in Liquid Metals
论文作者
论文摘要
对材料中电子离子相互作用的准确描述对于我们对它们的平衡和非平衡性能的理解至关重要。在这里，我们评估了离子在非晶金金属系统中经历的摩擦力的性质，包括液体金属和温暖的等离子体，这是由于由于存在低裂解电子状态的连续体而导致核运动驱动的电子激发产生的。为此，我们对表征摩擦力集的完整摩擦张量进行了详细的AB-Initio计算。非绝热的电子离子相互作用在离子自由度之间引入了流体动力耦合，这在最近的邻居之间很大。摩擦张量通常是不均匀的，各向异性的和非对抗的，尤其是在较低的密度下。
An accurate description of electron-ion interactions in materials is crucial for our understanding of their equilibrium and non-equilibrium properties. Here, we assess the properties of frictional forces experienced by ions in non-crystalline metallic systems, including liquid metals and warm dense plasmas, that arise from electronic excitations driven by the nuclear motion due to the presence of a continuum of low-lying electronic states. To this end, we perform detailed ab-initio calculations of the full friction tensor that characterizes the set of friction forces. The nonadiabatic electron-ion interactions introduce hydrodynamic couplings between the ionic degrees of freedom, which are sizeable between nearest neigbors. The friction tensor is generally inhomogeneous, anisotropic and non-diagonal, especially at lower densities.
