First-principles study of helium clustering at initial stage in ThO<sub>2</sub>

First-principles study of helium clustering at initial stage in ThO₂

Shao Kuan^{1, 3}, Han Han^{1, †}, Zhang Wei^{1, 2}, Wang Chang-Ying¹, Guo Yong-Liang¹, Ren Cui-Lan^{1, 2}, Huai Ping^{1, 2, ‡}

(color online) (a) The cubic fluorite structure of ThO₂. The gray and red spheres represent the thorium and oxygen atoms, respectively. The solid spheres represent the OIS. (b) Three configurations of the Schottky defect: (b) SD₁, (c) SD₂, and (d) SD₃. The dashed spheres represent the vacancies.