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arXiv · 2601.13902

Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys

Zichen Zhang·Zhiling Luo·Wang Gao·Qing Jiang
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Abstract

Self-interstitials play a central role in governing the mechanical and anti-irradiation properties of refractory high-entropy alloys (RHEAs), however, the prediction of interstitial formation energies (Ef) is formidable due to the chemically complex environments in RHEAs. Herein, we develop a framework based on the tight-binding model to quantify the effects of complex alloying and lattice distortion on Ef. Our scheme reveals that Ef is jointly determined by the average d-band center of RHEAs and the d-band width of interstitial sites. Notably, the d-band width mainly depends on the interatomic hopping matrix and atomic size-determined coordination number, which together make the metallic bonding around interstitials in RHEAs resemble the distance-dependence law of van der Waals forces. By capturing d-band coupling character, our descriptor describes both interstitial configurations within a universal framework. Our model reveals a new physical picture of interstitial formation, providing a useful tool for the design of high-performance RHEAs.

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Zichen Zhang, Zhiling Luo, Wang Gao, Qing Jiang. 2026-01-20. Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys. https://arxiv.org/abs/2601.13902

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