[G] Computational Materials Science and Data Science

11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)

[288] Finite-temperature phase stability of Ti–Al alloys with oxygen from first principles

○Kota Hashimoto¹, Tomonori Tanaka¹, Yoshihiro Gohda¹ (1. Dept. Mater. Sci. Eng., Science Tokyo)

Keywords:

First-principles calculations,Phase stability,Ti–Al alloys,Free energy,Finite temperatures

Ti–Al alloys are promising high-temperature materials, where the Cr- and Nb-stabilized bcc β phase governs mechanical performance. Oxygen, inevitably introduced during powder-based additive manufacturing, alters phase stability; we quantify its finite-temperature effect from first principles.