Titanium α−ω phase transformation pathway and a predicted metastable structurePhysical Review B
Publication VersionPublished Version
AbstractAs 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.
Copyright OwnerAmerican Physical Society
Citation InformationNikolai A. Zarkevich and Duane D. Johnson. "Titanium α−ω phase transformation pathway and a predicted metastable structure" Physical Review B Vol. 93 Iss. 2 (2016) p. 020104(R)
Available at: http://works.bepress.com/nikolai_zarkevich/22/