Titanium α−ω phase transformation pathway and a predicted metastable structure

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2016-01-15
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Ames National LaboratoryPhysics and AstronomyMaterials Science and Engineering
Abstract

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.

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This article is from Physical Review B 93 (2016): 020104(R), doi:10.1103/PhysRevB.93.020104. Posted with permission.

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Fri Jan 01 00:00:00 UTC 2016
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