Effects of oxygen on prismatic faults in α-Ti: A combined quantum mechanics/molecular mechanics study

M. A. Bhatia; X. Zhang; M. Azarnoush; G. Lu; Kiran Solanki

doi:10.1016/j.scriptamat.2014.11.008

Effects of oxygen on prismatic faults in α-Ti: A combined quantum mechanics/molecular mechanics study

M. A. Bhatia, X. Zhang, M. Azarnoush, G. Lu, Kiran Solanki

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

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	https://doi.org/10.1016/j.scriptamat.2014.11.008
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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title = "Effects of oxygen on prismatic faults in α-Ti: A combined quantum mechanics/molecular mechanics study",

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.",

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note = "Funding Information: The authors gratefully acknowledge support from the Air Force Office of Scientific Research under contract FA9550-13-1-0144 . The work at California State University Northridge was supported by the Office of Naval Research . ",

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T2 - A combined quantum mechanics/molecular mechanics study

AU - Bhatia, M. A.

AU - Zhang, X.

AU - Azarnoush, M.

AU - Lu, G.

AU - Solanki, Kiran

N1 - Funding Information: The authors gratefully acknowledge support from the Air Force Office of Scientific Research under contract FA9550-13-1-0144 . The work at California State University Northridge was supported by the Office of Naval Research .

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

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Effects of oxygen on prismatic faults in α-Ti: A combined quantum mechanics/molecular mechanics study

Abstract

Keywords

ASJC Scopus subject areas

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