| Issue |
2014
SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo
|
|
|---|---|---|
| Article Number | 01312 | |
| Number of page(s) | 2 | |
| Section | 1. Computational Nuclear Applications: c. Material Science and Physical Chemistry | |
| DOI | https://doi.org/10.1051/snamc/201401312 | |
| Published online | 06 June 2014 | |
Electronic structure calculations of positron lifetimes in nuclear materials: SiC and UO2
1 CEA Cadarache DEC/SESC/LLCC 13108 Saint-Paul Lez Durance, France
2 CEA Cadarache DEC/SESC/LSC 13108 Saint-Paul Lez Durance, France
* Corresponding author: julia.wiktor@cea.fr
We present first-principles calculations of positron lifetimes of vacancy-type defects in two nuclear materials: SiC and UO2. We use a self-consistent positron lifetime calculation scheme based on the two-component density functional theory. Full defect relaxation due to both the creation of the vacancy and the presence of the positron was taken into account. Our results for SiC differ strongly from those published in literature up to now [G. Brauer et al. Phys. Rev. B 54, 2512 (1996)]. This is mostly due to the effect of the relaxation, that was not taken into account before. We also present the first calculated positron lifetimes obtained for UO2 in the DFT+U approach. Results are compared with the experimental data.
Key words: Positron annihilation spectroscopy / positron lifetime / DFT / SiC / UO2
© Owned by the authors, published by EDP Sciences, 2014