Longxian Li, Min Zhu, Yan Li, Yanru Ren, Longfei Pu, Chengxuan Peng
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引用次数: 0
Abstract
A first-principles approach based on density-functional theory has been used to investigate the corrosion resistance of alpha-U in the CO environment. Calculations show that O molecules spontaneously dissociate on the uranium surface, and the two O atoms formed by dissociation tend to adsorb on the hole sites and bind to the surface in the form of a U-O bond to emit a large amount of heat. The CO molecules occur on the surface of uranium as a non-dissociative chemical. The mechanism of CO inhibiting the adsorption of O molecules stems from the fact that CO molecules occupy the optimal adsorption sites. Another inhibition mechanism, the combination of C atoms and O atoms to form bonds and consume oxygen atoms, has little effect on uranium corrosion.
我们采用基于密度泛函理论的第一原理方法研究了α-U 在 CO 环境中的耐腐蚀性。计算表明，O 分子在铀表面自发解离，解离形成的两个 O 原子倾向于吸附在空穴位点上，并以 U-O 键的形式与表面结合，从而释放出大量热量。CO 分子作为一种非解离化学物质出现在铀表面。CO 抑制 O 分子吸附的机制源于 CO 分子占据了最佳吸附位点。另一种抑制机制，即 C 原子和 O 原子结合成键并消耗氧原子，对铀腐蚀的影响很小。
期刊介绍：
Nuclear Engineering and Technology (NET), an international journal of the Korean Nuclear Society (KNS), publishes peer-reviewed papers on original research, ideas and developments in all areas of the field of nuclear science and technology. NET bimonthly publishes original articles, reviews, and technical notes. The journal is listed in the Science Citation Index Expanded (SCIE) of Thomson Reuters.
NET covers all fields for peaceful utilization of nuclear energy and radiation as follows:
1) Reactor Physics
2) Thermal Hydraulics
3) Nuclear Safety
4) Nuclear I&C
5) Nuclear Physics, Fusion, and Laser Technology
6) Nuclear Fuel Cycle and Radioactive Waste Management
7) Nuclear Fuel and Reactor Materials
8) Radiation Application
9) Radiation Protection
10) Nuclear Structural Analysis and Plant Management & Maintenance
11) Nuclear Policy, Economics, and Human Resource Development
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