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) |
|---|---|
| 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
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Bhatia, M. A., Zhang, X., Azarnoush, M., Lu, G., & Solanki, K. (2015). Effects of oxygen on prismatic faults in α-Ti: A combined quantum mechanics/molecular mechanics study. Scripta Materialia, 98, 32-35. https://doi.org/10.1016/j.scriptamat.2014.11.008