Bibliographic Details
| Title: |
Modeling solute-grain boundary interactions in a bcc Ti-Mo alloy using density functional theory |
| Authors: |
Umashankar, Hariharan, Scheiber, Daniel, Razumovskiy, Vsevolod I., Militzer, Matthias |
| Source: |
Computational Materials Science, Volume 229, 5 October 2023, 112393 |
| Publication Year: |
2025 |
| Collection: |
Condensed Matter |
| Subject Terms: |
Condensed Matter - Materials Science |
| More Details: |
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. |
| Document Type: |
Working Paper |
| DOI: |
10.1016/j.commatsci.2023.112393 |
| Access URL: |
http://arxiv.org/abs/2503.03538 |
| Accession Number: |
edsarx.2503.03538 |
| Database: |
arXiv |
