H与C/Be混合层相互作用的分子动力学模拟  

Molecular dynamic simulation of H interaction with C/Be surface

作　　者：曹小岗[1] 田树平[1] 欧巍[1] 王建强[1] 张静全[2] 潘宇东[3] 苟富均[1] 陈顺礼[1] 

机构地区：[1]四川大学原子核科学技术研究所,成都610064 [2]四川大学材料科学与工程学院,成都610064 [3]核工业西南物理研究院,成都610041

出　　处：《核聚变与等离子体物理》2014年第2期111-117,共7页Nuclear Fusion and Plasma Physics

基　　金：国家磁约束核聚变能发展研究专项(2013GB114003);科技部863基金资助项目(2011AA050515);国家自然科学基金资助项目(11275135)

摘　　要：利用分子动力学方法研究了H原子与C/Be样品的相互作用过程,当H原子轰击C/Be样品时,发现有一些H原子渗入样品中并且滞留在样品中,H原子的滞留率随H原子的初始入射能量的升高呈线性增长,有些沉积在样品中H原子与C原子相互作用形成H-C键。溅射产物以H原子和H2分子为主。H和H2的产额率随初始入射能量的变化趋势相反,分析了不同机制下产物H和H2的产额率随初始入射能量的关系,且通过分析H原子的入射能量和样品的原子密度的关系来研究轰击后的样品,发现样品中原子分布变化很小,同时分析了化合物中的化学键分布变化较小,只是其化学键的分布峰向样品表面移动。Molecular dynamics method was used to study H interaction with C/Be samples in this paper. It is found that with H atoms bombarding C/Be sample, some H atoms penetrate into the bulk and deposit in the samples. The rate of H retention increases linearly with increasing incident energy. H atoms deposited in the sample react with C atoms forming H-C bonds. The main sputtering product is H atoms and H2 molecules. With the initial incident energy increase, the trend about yield rate of H and H2 is opposite. The relationship between yield rate of H and H2 in different mechanisms and the initial incident energy is analyzed. The modified samples were studied by analyzing incident energy and atom density. The distribution of chemical bonds in the sample was examined. It is found that the change of the distribution of the atoms in the sample is small, the peak of the distribution of chemical bonds only moves to the surface of the sample.

关 键 词：等离子体 分子动力学 聚变材料 沉积 化学键 

分 类 号：O561.4[理学—原子与分子物理]