Beijing Key Laboratory of Mineral Environmental Function, School of Earth and Space Sciences, Peking University, 100871, Beijing, China.
Key Laboratory of Orogenic Belts and Crustal Evolution, School of Earth and Space Sciences, Peking University, 100871, Beijing, China.
Nat Commun. 2023 Mar 31;14(1):1815. doi: 10.1038/s41467-023-37384-1.
Electron transfer is the most elementary process in nature, but the existing electron transfer rules are seldom applied to high-pressure situations, such as in the deep Earth. Here we show a deep learning model to obtain the electronegativity of 96 elements under arbitrary pressure, and a regressed unified formula to quantify its relationship with pressure and electronic configuration. The relative work function of minerals is further predicted by electronegativity, presenting a decreasing trend with pressure because of pressure-induced electron delocalization. Using the work function as the case study of electronegativity, it reveals that the driving force behind directional electron transfer results from the enlarged work function difference between compounds with pressure. This well explains the deep high-conductivity anomalies, and helps discover the redox reactivity between widespread Fe(II)-bearing minerals and water during ongoing subduction. Our results give an insight into the fundamental physicochemical properties of elements and their compounds under pressure.
电子转移是自然界中最基本的过程，但现有的电子转移规则很少应用于高压情况，例如在地球深部。在这里，我们展示了一个深度学习模型，用于在任意压力下获得 96 种元素的电负性，以及一个回归的统一公式来量化其与压力和电子构型的关系。通过电负性进一步预测了矿物的相对功函数，由于压力诱导的电子离域，其呈现出随压力降低的趋势。以功函数作为电负性的案例研究，它揭示了导致定向电子转移的驱动力来自于具有压力的化合物之间功函数差异的增大。这很好地解释了深部高导电性异常，并有助于发现俯冲过程中广泛存在的含 Fe(II)矿物与水之间的氧化还原反应性。我们的结果深入了解了元素及其化合物在压力下的基本物理化学性质。
