; Cub-octahedoral clustersにおける酸素格子間原子配置の第一原理計算; 正十二面体クラスターGeng, H. Y.*; Chen, Y.*; 岩沢 美佐子*; 大沼 敏治*; 木下 幹康
Geng, H. Y.*; Chen, Y.*; Iwasawa, Misako*; Onuma, Toshiharu*; Kinoshita, Motoyasu
The stability and energetics of oxygen defect clusters in UO+x are studied by first-principles method. The results show that the well known Willis-type cluster is actually unstable and the most possible clustering mode is in cub-octahedral geometry, whose competition with point defects determines the materials' low energy behavior.
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