Insights into hydrogen-induced vacancy stability and creep in chemically complex alloys
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866910040285249536 |
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| author | Singh, Prashant Pachaury, Yash Kohnert, Aaron Anthony Capolungo, Laurent Johnson, Duane D. |
| author_facet | Singh, Prashant Pachaury, Yash Kohnert, Aaron Anthony Capolungo, Laurent Johnson, Duane D. |
| contents | Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations combined with a cluster dynamics formulation, we establish a general framework linking H-assisted vacancy stabilization to diffusion-mediated creep in BCC Fe, FCC Fe, and chemically complex FCC Fe-Cr-Ni alloys. H-vacancy binding analysis shows that H-stabilized vacancies form at low hydrogen content in BCC Fe but require much higher chemical potentials in FCC Fe and Fe-Cr-Ni alloys due to broader d-bands, electronic screening, and chemical disorder. Consequently, plastic deformation mediated by diffusive processes is expected to be far more strongly impacted in BCC Fe than in FCC alloys. These electronic-controlled trends determine steady-state vacancy populations and provide a symmetry-resolved microscopic basis for H-assisted creep in ferritic and austenitic steels. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_03707 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Insights into hydrogen-induced vacancy stability and creep in chemically complex alloys Singh, Prashant Pachaury, Yash Kohnert, Aaron Anthony Capolungo, Laurent Johnson, Duane D. Materials Science Other Condensed Matter Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations combined with a cluster dynamics formulation, we establish a general framework linking H-assisted vacancy stabilization to diffusion-mediated creep in BCC Fe, FCC Fe, and chemically complex FCC Fe-Cr-Ni alloys. H-vacancy binding analysis shows that H-stabilized vacancies form at low hydrogen content in BCC Fe but require much higher chemical potentials in FCC Fe and Fe-Cr-Ni alloys due to broader d-bands, electronic screening, and chemical disorder. Consequently, plastic deformation mediated by diffusive processes is expected to be far more strongly impacted in BCC Fe than in FCC alloys. These electronic-controlled trends determine steady-state vacancy populations and provide a symmetry-resolved microscopic basis for H-assisted creep in ferritic and austenitic steels. |
| title | Insights into hydrogen-induced vacancy stability and creep in chemically complex alloys |
| topic | Materials Science Other Condensed Matter |
| url | https://arxiv.org/abs/2603.03707 |