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

Zarkevich, Nickolai A.; Johnson, Duane D.

doi:10.1103/PhysRevB.93.020104

Title: Titanium α-ω phase transformation pathway and a predicted metastable structure

Journal Article · Fri Jan 15 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.020104· OSTI ID:1235242

Zarkevich, Nickolai A. ^[1]; Johnson, Duane D. ^[1]

Ames Lab., Ames, IA (United States)

A titanium is a highly utilized metal for structural lightweighting and 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 also 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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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1235242

Alternate ID(s):: OSTI ID: 1235633

Report Number(s):: IS-J 8867; TRN: US1600739

Journal Information:: Physical Review B, Vol. 93, Issue 02; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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