MD simulation on the interactions between CH_2 groups and the(001) surface of tungsten

查看全文 作　　者：Xianfu [1]Feng;Shuping [2]Tian;Xinkui [1]He;Fujun [2]Gou;Shuiquan [1]Deng;Yong [1]Zhao 机构地区：[1]Superconductivity and New Energy R & D Center, Southwest Jiaotong University;[2]Institute of Nuclear Science and Technology, Sichuan University 出　　处：《Journal of Modern Transportation》索引2014年第22卷第4期,共5页 基　　金：financially supported by the Science Foundation for International Cooperation of Sichuan Province (2014HH0016);the Fundamental Research Funds for the Central Universities (SWJTU2014: A0920502051113-10000);National Magnetic Confinement Fusion Science Program (2011GB112001) 摘　　要：This work studies the angle dependence of the interactions between impinging CH2 particles of 150 e V with the tungsten surface. The simulations show that the carbon atoms are much more easily bonded to the tungsten atoms than hydrogen atoms, though a few of the latter can also penetrate into the tungsten material. When the incidence angle is greater than 75°, the incident CH2 particles are reflected without break-ups. Below this angle, a W–C layer of about 0.5 nm is formed with another C, H-rich layer depositing on top of it. The molecular dynamics(MD) approach has proved to be a powerful tool to solve the structural problems at atomic length scale of various materials. Some of its possible applications to the railway track materials have also been discussed. 关 键 词：MD模拟 相互作用 钨材料 分子动力学 入射角 仿真结果 原子尺度 铁路轨道