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UO$$_{2}$$における酸素格子間原子配置の第一原理計算,2; 量体と平面配置

Oxygen defects configration in UO$$_{2}$$; Dimer and planar ordering

中村 仁一 ; Geng, H.*; Chen, Y.*; 金田 保則*; 岩沢 美佐子*; 大沼 敏治*; 木下 幹康

Nakamura, Jinichi; Geng, H.*; Chen, Y.*; Kaneta, Yasunori*; Iwasawa, Misako*; Onuma, Toshiharu*; Kinoshita, Motoyasu

The stability and energetics of Oxygen defect configrations in UO$$_{2}$$ are studied by first principles method. The results show that, a little unexpected, the planar distribution favourable of oxygen interstitials and the possibility to form O-O dimer in UO$$_{2+x}$$

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