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 |
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Keywords
- Dislocation
- First principles
- Oxygen
- Peierls stress
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
Cite this
Effects of oxygen on prismatic faults in α-Ti : A combined quantum mechanics/molecular mechanics study. / Bhatia, M. A.; Zhang, X.; Azarnoush, M.; Lu, G.; Solanki, Kiran.
In: Scripta Materialia, Vol. 98, 15.03.2015, p. 32-35.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Effects of oxygen on prismatic faults in α-Ti
T2 - A combined quantum mechanics/molecular mechanics study
AU - Bhatia, M. A.
AU - Zhang, X.
AU - Azarnoush, M.
AU - Lu, G.
AU - Solanki, Kiran
PY - 2015/3/15
Y1 - 2015/3/15
N2 - 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.
AB - 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.
KW - Dislocation
KW - First principles
KW - Oxygen
KW - Peierls stress
UR - http://www.scopus.com/inward/record.url?scp=84919435468&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84919435468&partnerID=8YFLogxK
U2 - 10.1016/j.scriptamat.2014.11.008
DO - 10.1016/j.scriptamat.2014.11.008
M3 - Article
AN - SCOPUS:84919435468
VL - 98
SP - 32
EP - 35
JO - Scripta Materialia
JF - Scripta Materialia
SN - 1359-6462
ER -