YU Xingang (余新刚), GOU Fujun (苟富均). Molecular Dynamics Study on the Diffusion Properties of Hydrogen Atoms in Bulk Tungsten[J]. Plasma Science and Technology, 2013, 15(7): 710-715. DOI: 10.1088/1009-0630/15/7/19
Citation:
YU Xingang (余新刚), GOU Fujun (苟富均). Molecular Dynamics Study on the Diffusion Properties of Hydrogen Atoms in Bulk Tungsten[J]. Plasma Science and Technology, 2013, 15(7): 710-715. DOI: 10.1088/1009-0630/15/7/19
YU Xingang (余新刚), GOU Fujun (苟富均). Molecular Dynamics Study on the Diffusion Properties of Hydrogen Atoms in Bulk Tungsten[J]. Plasma Science and Technology, 2013, 15(7): 710-715. DOI: 10.1088/1009-0630/15/7/19
Citation:
YU Xingang (余新刚), GOU Fujun (苟富均). Molecular Dynamics Study on the Diffusion Properties of Hydrogen Atoms in Bulk Tungsten[J]. Plasma Science and Technology, 2013, 15(7): 710-715. DOI: 10.1088/1009-0630/15/7/19
1 School of Physics, University of Chinese Academy of Sciences, Beijing 100049, China 2 Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China
Funds: supported by National Natural Science Foundation of China (No.11102221) and Postdoctoral Science Foundation of China (No.20110490629)
Molecular dynamics simulations were performed to study the diffusion behavior of hydrogen atoms in body-centered cubic(bcc) tungsten(W). The energy distribution of a single hydrogen atom in the (001) plane of tungsten lattice was computed. The values of diffusion barriers agree well with other theoretical and experimental results. The interaction between an H atom and a vacancy was simulated, which shows evidence of strong binding effect. The temperature effect on the diffusion behavior of hydrogen atoms was investigated. The critical temperature for an H atom to diffuse in bulk W with and without vacancies were calculated to be 950 K and 450 K, respectively, which is supported by several experimental results. In addition, the diffusion coefficient of hydrogen atoms in tungsten was evaluated and analyzed.
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