Interaction between oxygen interstitials and deformation twins in alpha- titanium
WJ Joost and S Ankem and MM Kuklja, ACTA MATERIALIA, 105, 44-51 (2016).
Twinning is an important deformation mechanism in many hexagonal close packed metals, including a titanium (Ti) alloys. However, the mechanisms for twin nucleation, growth, and interaction with other defects are not completely understood. In this study we interrogate the behavior of oxygen (O) interstitials near a (10 (1) over tilde2) twin boundary using a combination of density functional theory (DFT) and modified embedded atom method (MEAM) calculations. The presence of the twin boundary significantly affects both interstitial formation energy as well as the activation barriers for diffusion between sites. We demonstrate that a tetrahedral interstitial is stable in the twin boundary, despite being unstable in bulk Ti, while the formation energies of the octahedral, hexahedral, and crowdion interstitials are all modified by a nearby twin. Further, the activation barriers for diffusion in the region near the twin are uniformly lower than in the bulk. An atom diffusing across the twin boundary moves through several paths with peak energies more than 03 eV lower than for comparable diffusion far from the twin, suggesting that the (10 (1) over bar2) twin is a fast diffusion pathway and movement of oxygen interstitials across the twin during twin growth is possible. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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