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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2503.03538 |
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| _version_ | 1866910859660361728 |
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| author | Umashankar, Hariharan Scheiber, Daniel Razumovskiy, Vsevolod I. Militzer, Matthias |
| author_facet | Umashankar, Hariharan Scheiber, Daniel Razumovskiy, Vsevolod I. Militzer, Matthias |
| contents | Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5 grain boundary in a bcc Ti-25 at \% Mo alloy were determined using density functional theory (DFT) calculations. A systematic approach was laid out by computing the solution energy distributions in the bulk alloy using Warren-Cowley short-range order parameters to find a representative bulk-solute reference energy. Additionally, different scenarios were considered when a solute atom replaces different sites in terms of their local Ti-Mo chemistry at the GB plane to calculate the distribution of segregation energies. The solute segregation to a Mo site at the GB plane is preferred rather than to a Ti site. Further analysis shows that these segregation energy trends can be rationalized based on a primarily elastic interaction. Thus the segregation energies scale with the solute size such that Y has the largest segregation energies followed by Zr and Nb. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_03538 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Modeling solute-grain boundary interactions in a bcc Ti-Mo alloy using density functional theory Umashankar, Hariharan Scheiber, Daniel Razumovskiy, Vsevolod I. Militzer, Matthias Materials Science Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5 grain boundary in a bcc Ti-25 at \% Mo alloy were determined using density functional theory (DFT) calculations. A systematic approach was laid out by computing the solution energy distributions in the bulk alloy using Warren-Cowley short-range order parameters to find a representative bulk-solute reference energy. Additionally, different scenarios were considered when a solute atom replaces different sites in terms of their local Ti-Mo chemistry at the GB plane to calculate the distribution of segregation energies. The solute segregation to a Mo site at the GB plane is preferred rather than to a Ti site. Further analysis shows that these segregation energy trends can be rationalized based on a primarily elastic interaction. Thus the segregation energies scale with the solute size such that Y has the largest segregation energies followed by Zr and Nb. |
| title | Modeling solute-grain boundary interactions in a bcc Ti-Mo alloy using density functional theory |
| topic | Materials Science |
| url | https://arxiv.org/abs/2503.03538 |