Materials Science and Engineering, Physics and Astronomy, Ames Laboratory
Journal or Book Title
Physical Review B
As titanium is a highly utilized metal for structural lightweighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.
American Physical Society
Zarkevich, Nikolai A. and Johnson, Duane D., "Titanium α−ω phase transformation pathway and a predicted metastable structure" (2016). Ames Laboratory Publications. 385.