|About this Abstract
||2023 TMS Annual Meeting & Exhibition
||Advances in Titanium Technology
||Grand Canonical Optimization of Grain Boundary Structure in Hexagonal Close-packed Titanium
||Enze Chen, Timofey Frolov, Mark Asta, Tae Wook Heo, Brandon Wood
|On-Site Speaker (Planned)
Due to its high specific strength and good corrosion resistance, titanium (Ti) and its alloys feature in several technologically important applications including aerospace, biomedicine, and hydrogen storage. For many of these applications, grain boundaries (GBs) profoundly impact the material’s properties including strengthening, solute segregation, phase transformations, and diffusion kinetics. Recent work has shown the existence of competing phases at GBs in hexagonal close-packed Ti (α-Ti), which offers another pathway toward engineering desirable alloy properties by optimizing the GB structure. We build on previous work and perform an evolutionary, grand-canonical structure search for GB phases across a wide range of misorientation angles and tilt axes in α-Ti, whose interfacial phases are less explored than those in other face-centered cubic and body-centered cubic metals. We compare the resulting structures with the literature and discuss the consequences for GB mobility and hydrogen segregation in α-Ti.
||Titanium, Modeling and Simulation, Computational Materials Science & Engineering