An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys
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| Format: | Preprint |
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2025
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| _version_ | 1866918115301916672 |
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| author | Zhu, Qianxi Gao, Wang Jiang, Qing |
| author_facet | Zhu, Qianxi Gao, Wang Jiang, Qing |
| contents | The solution and diffusion of interstitial non-metallic solutes (INSs) like H, He, O, C, N, P, and S is common in refractory high-entropy alloys (RHEAs) and essentially controls the RHEAs properties. However, the disorder local chemical environments of RHEAs hinder the quantitative prediction of the stability and diffusivity of INSs and the understanding of the underlying mechanism. Based on the tight-binding models, we propose an analytic model for determining the stability and diffusivity of INSs in RHEAs, by approximating the bonding length between INSs and their neighbors with the atomic radius of the neighbors in elemental states. This predictive model identifies that the energetics of INSs depends linearly on the d-band width of their neighbors, with the slope determined by the valence of INSs. Our scheme provides an electronic-level understanding of INSs in RHEAs and explains key experimental observations, which can serve as an effective tool for designing advanced RHEAs. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2508_03163 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys Zhu, Qianxi Gao, Wang Jiang, Qing Materials Science The solution and diffusion of interstitial non-metallic solutes (INSs) like H, He, O, C, N, P, and S is common in refractory high-entropy alloys (RHEAs) and essentially controls the RHEAs properties. However, the disorder local chemical environments of RHEAs hinder the quantitative prediction of the stability and diffusivity of INSs and the understanding of the underlying mechanism. Based on the tight-binding models, we propose an analytic model for determining the stability and diffusivity of INSs in RHEAs, by approximating the bonding length between INSs and their neighbors with the atomic radius of the neighbors in elemental states. This predictive model identifies that the energetics of INSs depends linearly on the d-band width of their neighbors, with the slope determined by the valence of INSs. Our scheme provides an electronic-level understanding of INSs in RHEAs and explains key experimental observations, which can serve as an effective tool for designing advanced RHEAs. |
| title | An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys |
| topic | Materials Science |
| url | https://arxiv.org/abs/2508.03163 |