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

Date
2016-01-15
Authors
Zarkevich, Nikolai
Johnson, Duane
Journal Title
Journal ISSN
Volume Title
Publisher
Altmetrics
Authors
Research Projects
Organizational Units
Ames Laboratory
Organizational Unit
Physics and Astronomy
Organizational Unit
Journal Issue
Series
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.

Description

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

Keywords
Citation
DOI
Collections