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Titanium alpha-omega phase transformation pathway and a predicted metastable structure

TitleTitanium alpha-omega phase transformation pathway and a predicted metastable structure
Publication TypeJournal Article
Year of Publication2016
AuthorsZarkevich, NA, Johnson, DD
JournalPhysical Review B
Volume93
Pagination020104
Date Published01
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000368294500001
Keywordsaugmented-wave method, crystal, high-pressures, initio molecular-dynamics, metal, solids, ti, transition, Zirconium
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 alpha (ductile) to omega (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.

DOI10.1103/PhysRevB.93.020104
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