Effects of oxygen on prismatic faults in alpha-Ti: a combined quantum mechanics/molecular mechanics study
MA Bhatia and X Zhang and M Azarnoush and G Lu and KN Solanki, SCRIPTA MATERIALIA, 98, 32-35 (2015).
The mechanical properties of alpha-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 alpha-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. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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