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This content will become publicly available on January 15, 2017

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

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.
Authors:
 [1] ;  [1]
  1. Ames Lab., Ames, IA (United States)
Publication Date:
OSTI Identifier:
1235242
Report Number(s):
IS--J 8867
Journal ID: ISSN 2469-9950; TRN: US1600739
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 02; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS