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.
@article{arxiv.2503.03538,
title = {Modeling solute-grain boundary interactions in a bcc Ti-Mo alloy using density functional theory},
author = {Hariharan Umashankar and Daniel Scheiber and Vsevolod I. Razumovskiy and Matthias Militzer},
journal= {arXiv preprint arXiv:2503.03538},
year = {2025}
}