Investigations into the compositional model of the Earth, particularly the atypical concentrations of volatile elements within the silicate portion of the early Earth, have attracted significant interest due to their pivotal role in elucidating the planet’s evolution and dynamics. To understand the behavior of such volatile elements, an established ‘volatility trend’ has been used to explain the observed depletion of certain volatile elements. However, elements such as Se and Br remain notably over-depleted in the silicate Earth. Here we show the results from first-principles simulations that explore the potential for these elements to integrate into hcp-Fe through the formation of substitutional alloys, long presumed to be predominant constituents of the Earth’s core. Based on our findings, the thermodynamic stability of these alloys suggests that these volatile elements might indeed be partially sequestered within the Earth’s core. We suggest potential reservoirs for volatile elements within the deep Earth, augmenting our understanding of the deep Earth’s composition.

对地球成分模型的研究，特别是早期地球硅酸盐部分中挥发性元素的非典型浓度的研究，因其在阐明地球演化和动力学方面的关键作用而引起了人们的极大兴趣。为了了解此类挥发性元素的行为，已使用既定的“挥发性趋势”来解释观察到的某些挥发性元素的消耗。然而，硅酸盐地球中的 Se 和 Br 等元素仍然明显过度消耗。在这里，我们展示了第一性原理模拟的结果，该模拟探索了这些元素通过形成替代合金而整合到六方正方铁中的潜力，长期以来，人们认为这些元素是地核的主要成分。根据我们的发现，这些合金的热力学稳定性表明这些挥发性元素确实可能部分隔离在地核内。我们提出了地球深处挥发性元素的潜在储库，增强了我们对地球深处成分的了解。