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- Title
Ab Initio Investigation of Helium Mobility in La 2 Zr 2 O 7 Pyrochlore.
- Authors
Lu, Yanxia; Peng, Qing; Liu, Chenguang
- Abstract
The α-decay of incorporated actinides continuously produces helium, resulting in helium accumulation and causing security concerns for nuclear waste forms. The helium mobility is a key issue affecting the accumulation and kinetics of helium. The energy barriers and migration pathways of helium in a potential high-level nuclear waste forms, La2Zr2O7 pyrochlore, have been investigated in this work using the climbing image nudged elastic band method with density functional theory. The minimum energy pathway for helium to migrate in La2Zr2O7 is identified as via La–La interstitial sites with a barrier of 0.46 eV. This work may offer a theoretical foundation for further prospective studies of nuclear waste forms.
- Subjects
PYROCHLORE; RADIOACTIVE wastes; DENSITY functionals; DENSITY functional theory; HELIUM atom; ACTIVATION energy
- Publication
Crystals (2073-4352), 2021, Vol 11, Issue 6, p667
- ISSN
2073-4352
- Publication type
Article
- DOI
10.3390/cryst11060667