<i>Ab Initio</i> Investigation of Helium Mobility in La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> Pyrochlore

oleh: Yanxia Lu, Qing Peng, Chenguang Liu

Format: Article
Diterbitkan: MDPI AG 2021-06-01

Deskripsi

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, La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> 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 La<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> 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.