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First-principles theory for helium and xenon diffusion in uranium dioxide
- Issue Date
- Mar-2009
- Publisher
- ELSEVIER SCIENCE BV
- Citation
- JOURNAL OF NUCLEAR MATERIALS, v.385, no.2, pp 364 - 367
- Pages
- 4
- Journal Title
- JOURNAL OF NUCLEAR MATERIALS
- Volume
- 385
- Number
- 2
- Start Page
- 364
- End Page
- 367
- ISSN
- 0022-3115
1873-4820
- Abstract
- 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.
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Related Researcher
- Kim, Han Chul
- 첨단소재·전자융합공학부 (신소재물리전공)