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Article
Titanium α−ω phase transformation pathway and a predicted metastable structure
Physical Review B
  • Nikolai A. Zarkevich, Ames Laboratory
  • Duane D. Johnson, Ames Laboratory
Document Type
Article
Publication Version
Published Version
Publication Date
1-15-2016
DOI
10.1103/PhysRevB.93.020104
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.

Comments

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

Copyright Owner
American Physical Society
Language
en
File Format
application/pdf
Citation Information
Nikolai 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/