分子动力学模拟不同入射能量的CH与碳氢薄膜的相互作用  

Dynamic Simulation of Interaction of Low Energy CH and Hydrocarbon Films

作　　者：秦尤敏[1,2] 吕晓丹[1] 赵成利[1] 宁建平[1,2] 贺平逆[1,3] A.Bogaerts 苟富均[4,5] 

机构地区：[1]贵州大学等离子体与材料表面作用研究所,贵阳550025 [2]贵州大学材料与冶金学院,贵阳550003 [3]比利时安特卫普大学化学系PLASMANT课题组 [4]辐射物理及技术教育部重点实验室,成都610064 [5]荷兰皇家科学院等离子体所

出　　处：《真空科学与技术学报》2011年第2期138-143,共6页Chinese Journal of Vacuum Science and Technology

基　　金：国际热核聚变实验堆(ITER)计划专项(2009GB104006);贵州省优秀青年科技人才培养计划(700968101)

摘　　要：本文使用分子动力学方法模拟低能CH与碳氢薄膜的相互作用,以探讨在核聚变过程中CH的再沉积行为及对面向等离子体材料性质变化的影响。选择的入射能量分别为0.3,1,5,10 eV。模拟结果表明随着入射能量的增加C原子与H原子的吸附率增加,且在入射能量大于CH离解能的情况下,同一能量下H原子的吸附率小于C原子的吸附率。随着入射能量的增加,薄膜的厚度增加,薄膜中含有Csp2的范围变宽,并且表面逐渐转变为Csp2表面。薄膜中的C主要以Csp3形式存在,其次是Csp2,几乎不含Csp1。通过统计薄膜中的CHx（x为1~4）发现CH占优势,其次是CH2,而CH4的量非常少。The interaction of low energy CH radicals and the hydrocarbon films was simulated,based on the reactive empirical band order function and molecular dynamics to understand the possible mechanisms of CH re-deposition in fusion.The CH energy ranges from 0.3 eV to 10 eV.The impact of the variations in CH energy on deposition rates of C and H atoms on substrates of hydrocarbon films was analyzed.The simulated results show that the incident energy of the CH strongly affects the deposition rates,the carbon orbital and stoichiometries of the hydrocarbon.For example,as the energy increases,the deposition rates of both C and H increase.And at an energy greater than the dissociation energy of CH,the deposition rate of H atoms was found to be less than that of C atoms with the same energy.Moreover,as the energy increases,the hydrocarbon film grows with increasing density of Csp2,especially on the surface.The Csp3 dominated the films,coexisting with Csp2,but without Csp1.We found that the hydrocarbon films mainly consist of CH and CH2.

关 键 词：分子动力学 碳氢薄膜 再沉积 吸附率 

分 类 号：TL62[核科学技术—核技术及应用]