空位缺陷
氪
Atom(片上系统)
原子物理学
扩散
俘获
氙气
化学
核物理学
材料科学
物理
结晶学
嵌入式系统
热力学
生物
计算机科学
生态学
作者
Haigen Gao,Tongzheng Lin,Yande Liu,Xiaolong Liu,Muxu Luo
摘要
A first-principles approach is employed to study the damage caused by gaseous species, He, Kr, and Xe atoms, on the structures of nuclear fuel U3Si. Formation energies suggest that a U vacancy is more readily generated than is an Si vacancy, and that gaseous atoms, He, Kr, and Xe, favor residing in vacancies compared with interstitial sites. By combining the trapping energies and formation energies of secondary vacancy defects, it can be determined that the number capacity of one U or Si vacancy to trap He atoms in U3Si is two or three, while it is only one with respect to Kr and Xe. When the number of trapped He (Kr and Xe) atoms is increased to four (two), the production of a secondary U vacancy is energetically favorable, and the formation of He (Kr and Xe) bubbles can be initiated. Additionally, when an Xe atom is trapped in an Si vacancy of β-U3Si, Xe bubble evolution is predominantly controlled by diffusion. From this work, one may gain new insight into the mechanism behind bubble formation in uranium silicide fuels.
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