Defect energetics and Xe diffusion in an
โ
Younsuk Yun; Peter M. Oppeneer; Hanchul Kim; Kwangheon Park
๐
Article
๐
2009
๐
Elsevier Science
๐
English
โ 843 KB
We have performed ab initio total energy calculations to investigate the defect energetics and diffusion behavior of Xe in UO 2 and ThO 2 matrices. All calculations have been carried out using density functional theory within the generalized gradient approximation and applying the projector-augmente