Abstract
The alignment of vacancy loops and voids along basal planes observed in irradiated Zr and Zr alloys requires anisotropic point-defect transport with a dominant contribution along the basal plane. For neutron irradiation, this can be explained by one-dimensional mobility of self-interstitial atom (SIA) clusters, but experiments with electron irradiation indicate unambiguously that even single SIA should exhibit anisotropic diffusion. No experimental information is available on SIA properties in Zr and the previous ab initio calculations did not provide any evidence of anisotropic diffusion mechanisms. An extensive investigation of SIAs in Zr has been performed from first principles using two different codes. It was demonstrated that the simulation cell size, type of pseudopotential, exchange-correlation functional and the c/a ratio are crucially important for determining the properties of interstitials in hcp Zr. The most stable SIA configurations lie in the basal plane, which should lead to SIA diffusion mainly along basal planes.
Original language | English |
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Pages (from-to) | 93-100 |
Number of pages | 8 |
Journal | Philosophical Magazine Letters |
Volume | 93 |
Issue number | 2 |
DOIs | |
State | Published - Feb 1 2013 |
Funding
We are grateful to Dr A. Barashev for useful discussion. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy and was supported by the Consortium for Advanced Simulation of Light Water Reactors (http://www.casl.gov), an Energy Innovation Hub (http:// www.energy.gov/hubs) for Modeling and Simulation of Nuclear Reactors under US Department of Energy Contract No. DE-AC05-00OR22725.
Funders | Funder number |
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Consortium for Advanced Simulation of Light Water Reactors | |
Modeling and Simulation of Nuclear Reactors | |
US Department of Energy | |
Office of Science |
Keywords
- ab initio
- defects
- radiation damage