Interaction Between Oxygen Interstitials and Deformation Twins in alpha-Titanium

Abstract

These data files provide input/output VASP and LAMMPS data along with spreadsheets containing data used to produce graphs in our above-reference article. The article abstract is: Twinning is an important deformation mechanism in many hexagonal close packed metals, including alpha-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 (10-12) 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 activation barriers more than 0.3 eV lower than for comparable diffusion far from the twin, suggesting that the (10-12) twin is a fast diffusion pathway and movement of oxygen interstitials across the twin during twin growth is possible.