Campus Units

Materials Science and Engineering, Physics and Astronomy, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

1-15-2016

Journal or Book Title

Physical Review B

Volume

93

Issue

2

First Page

020104(R)

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

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