Abstract
The mechanical properties of α-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 α-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.
Original language | English (US) |
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Pages (from-to) | 32-35 |
Number of pages | 4 |
Journal | Scripta Materialia |
Volume | 98 |
DOIs | |
State | Published - Mar 15 2015 |
Keywords
- Dislocation
- First principles
- Oxygen
- Peierls stress
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys