Journal
SCRIPTA MATERIALIA
Volume 98, Issue -, Pages 32-35Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2014.11.008
Keywords
Oxygen; Dislocation; First principles; Peierls stress
Categories
Funding
- Air Force Office of Scientific Research [FA9550-13-1-0144]
- Office of Naval Research
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The mechanical properties of alpha-Ti are greatly affected by the presence of oxygen impurities. Here we focus on the interaction of oxygen with prismatic faults and oxygen diffusion barriers in alpha-Ti using a multiscale quantum mechanics/molecular mechanics approach. We show that a one-sixth monolayer of oxygen addition increases the Peierls stress 4-fold and reduces the dislocation core width by 18%. The calculated hardening effect due to oxygen and the oxygen diffusion barriers are consistent with experiments. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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