Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866912834861924352 |
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| author | Zhang, Zichen Luo, Zhiling Gao, Wang Jiang, Qing |
| author_facet | Zhang, Zichen Luo, Zhiling Gao, Wang Jiang, Qing |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_13902 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys Zhang, Zichen Luo, Zhiling Gao, Wang Jiang, Qing Materials Science 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. |
| title | Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.13902 |