Title: Spectral Analysis of Light Interstitial Segregation Energies in Ni: The Role of Local Cr Coordination for Boron and Carbon Show Chinese title

Title: Ni中光间隙偏析能的谱分析：硼和碳局部Cr配位的作用

Abstract: Understanding interstitial segregation in chemically complex alloys requires accounting for chemical and structural heterogeneity of interfaces, motivating approaches that move beyond scalar descriptors to capture the full spatial and compositional spectra of segregation behavior. Here, we introduce a spectral segregation framework that maps distributions of segregation energies for light interstitials in Ni as a function of local Cr coordination. Boron exhibits a broad, rugged energy spectrum with significant positional flexibility whereas carbon remains confined to a narrow spectrum with minimal displacement. At the free surface, Cr-rich coordination destabilizes both interstitials (e.g., positive segregation energies), in sharp contrast to the stabilizing role of Cr at the GB. This inversion establishes a natural segregation gradient that drives interstitials away from undercoordinated internal surfaces and toward GBs. These results underscore the limitations of single-valued segregation descriptors and demonstrate how a distributional approach reveals the mechanistic origins of interstitial--interface interactions in chemically heterogeneous alloys. Show Chinese abstract

Abstract: 理解化学复杂合金中的间隙偏析需要考虑界面的化学和结构异质性，这促使人们采用超越标量描述符的方法，以捕捉偏析行为的完整空间和成分光谱。 在这里，我们引入了一种光谱偏析框架，该框架将镍中轻质间隙原子的偏析能分布作为局部铬配位的函数进行映射。 硼表现出一个宽而崎岖的能量光谱，具有显著的位置灵活性，而碳则局限于一个狭窄的光谱，位移最小。 在自由表面，富铬的配位会破坏两种间隙原子（例如，正的偏析能），这与铬在晶界处的稳定作用形成鲜明对比。 这种反转建立了一个自然的偏析梯度，驱动间隙原子远离欠配位的内部表面并朝向晶界。 这些结果突显了单一值偏析描述符的局限性，并展示了分布方法如何揭示化学异质合金中间隙原子-界面相互作用的机制起源。