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辐射损伤性能是制约核电池效能和使用寿命的重要因素。美国研究者Popa-Simil提出基于碳纳米管、金属复合结构材料的概念核电池,可实现核能到电能的高效转换,其设计中利用了碳纳米管的抗辐射损伤特性。本文通过建立包覆金属铜的多壁碳纳米管模型,采用分子动力学方法,对内嵌金属的多壁碳纳米管体系进行了辐射损伤的模拟研究。从配位缺陷数、溅射原子数、完美结构缺陷(Perfect structure defect,PST)原子数以及总的辐射损伤量等方面,与无内嵌金属的碳纳米管体系进行了分析对比。发现在有金属铜内嵌的情况下,溅射原子产额与无金属内嵌情况差别不大,但配位数缺陷和PST缺陷减小。表明内嵌金属起到支撑的效果,降低多壁碳纳米管在辐照下的形变,增强了其自修复能力,从而使得辐照耐受性能有所增强。
Radiation damage performance is an important factor restricting the efficiency and service life of nuclear batteries. Popa-Simil, a US researcher, proposed a concept nuclear cell based on carbon nanotubes and metal composite materials, which can efficiently convert nuclear energy to electrical energy and utilized the anti-radiation damage characteristics of the carbon nanotubes in the design. In this paper, a model of multi-walled carbon nanotubes coated with metallic copper has been established and the molecular dynamics simulation has been used to simulate the radiation damage in the multi-walled carbon nanotubes. The number of coordination defects, the number of sputtered atoms, the number of perfect structure defects (PST) atoms and the total amount of radiation damage were compared with those without embedded metal nanotubes. It is found that in the case of metal copper embedded, sputtering atomic yield and metal-free embedded difference is not big, but the coordination number defects and PST defects reduced. It shows that the embedded metal plays a supporting role, reduces the deformation of the multi-walled carbon nanotubes under irradiation, and enhances the self-healing ability of the multi-walled carbon nanotubes so that the radiation tolerance is enhanced.