Ab Initio Investigation of Helium Mobility in La2Zr2O7 Pyrochlore

The ?-decay of incorporated actinides continuously produces helium, resulting in helium accumulation and causing security concerns for nuclear waste forms. mobility is a key issue affecting the kinetics helium. energy barriers migration pathways potential high-level forms, La2Zr2O7 pyrochlore, have been investigated this work using climbing image nudged elastic band method with density functional theory. minimum pathway to migrate identified as via La–La interstitial sites barrier 0.46 eV. This may offer theoretical foundation further prospective studies