Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 69, Issue -, Pages 327-334Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2012.11.055
Keywords
Fracture; Twinning; Phase transformation; EAM; Zr; Hydrogen
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Funding
- Agencia Nacional de Promocion Cientifica y Tecnologica de Argentina [PAE 36985]
- Universidad Nacional de Cuyo [06/C399]
- CONICET/PIP [2011-00056]
- National Science Foundation IRD program
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We studied the plasticity mechanisms that occur near a crack tip in hcp Zr with dilute amounts of interstitial H impurities. A quasi-static method was used to simulate crack propagation and the atomic interactions were described by the embedded-atom (EAM) type potentials. We analyzed the influence of H atoms on the deformation mechanisms and phase transformations taking place near the crack tip loaded in Mode I. Crack advance was monitored as a function of the applied stress intensity and it was found to depend on the geometry and orientation of the crack and on the specific position of the H interstitials. As in pure Zr, twinning, dislocations, hcp to fcc and hcp to bcc martensitic transformations near the crack tip are competing deformation mechanisms. Dilute amounts of interstitial H in the crack tip region significantly affect this competition. The results indicate that for most orientations the presence of dilute H interstitials leads to an increase in ductility. (C) 2012 Elsevier B.V. All rights reserved.
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