Ab initio stability prediction of [formula omitted] titanium and [formula omitted] and [formula omitted] precipitates in [formula omitted] titanium matrix for titanium alloys using density functional theory and micromechanics

Abstract

β titanium alloys have a wide range of applications, including in aerospace and transport. The β phase is stable only at high temperatures, and the phase stability can be improved by adding stabilizers. However, the β-phase-stabilization effects of β stabilizers have not yet been clearly elucidated. Here, I report the ab initio prediction of the energetic phase stability of β titanium alloys with Mo, V, W, Nb, and Ta as additive β stabilizer elements. The stability is predicted using a combination of atomistic simulation via density functional theory and continuum micromechanics (Eshelby’s ellipsoidal inclusion analysis). In particular, I consider the heterogeneity of the secondary ω and α phases (precipitation) in the β matrix. All β stabilizer species led to a significant energetic and elastic stabilization of the β phase. Mo and W additives stabilized the β phase relatively stronger and secondary ω and α precipitates may hardly nucleate in β phase in high concentrate condition. Although V, Nb, and Ta additives stabilized the β phase significantly, the β phase remained metastable. Regarding the morphology of these secondary phases, V helped α precipitation and Ta helped ω precipitation. The possibility of a coexistence of ω and α in the β matrix was suggested for Nb addition. The strain fields around the precipitates were also investigated and the results suggested that α precipitates cause a large residual strain around it though ω precipitates do not.