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 journalArticle

13 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)32-35
Number of pages4
JournalScripta Materialia
Volume98
DOIs
StatePublished - Mar 15 2015

Fingerprint

Molecular mechanics
Quantum theory
quantum mechanics
Oxygen
oxygen
Diffusion barriers
hardening
Hardening
Monolayers
mechanical properties
Impurities
impurities
Mechanical properties
Experiments

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 journalArticle

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