상세 보기
- Yun, Younsuk;
- Eriksson, Olle;
- Oppeneer, Peter M.;
- Kim, Hanchul;
- Park, Kwangheon
WEB OF SCIENCE
46SCOPUS
47초록
The diffusion properties of He and Xe in UO2 have been investigated, using density-functional calculations employing the projector-augmented-wave (PAW) method and the generalized gradient approximation (GGA). The migration energies corresponding to both interstitial and vacancy-assisted mechanisms have been calculated and the results for the two noble gas atoms are compared with each other. We suggest that He likely diffuses by hopping through a single vacancy with computed low migration energies smaller than 0.79 eV and its diffusivity is much higher than that of Xe. Xe has a quite large migration energy compared to He; the strain energy plays a key role in Xe diffusion in UO2. (c) 2008 Elsevier B.V. All rights reserved.
키워드
- 제목
- First-principles theory for helium and xenon diffusion in uranium dioxide
- 저자
- Yun, Younsuk; Eriksson, Olle; Oppeneer, Peter M.; Kim, Hanchul; Park, Kwangheon
- 발행일
- 2009-03
- 유형
- Article; Proceedings Paper
- 권
- 385
- 호
- 2
- 페이지
- 364 ~ 367