Molecular Dynamics Study on the Diffusion Properties of Hydrogen Atoms in Bulk Tungsten

YU Xingang (余新刚); GOU Fujun (苟富均)

doi:10.1088/1009-0630/15/7/19

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

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Molecular Dynamics Study on the Diffusion Properties of Hydrogen Atoms in Bulk Tungsten

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)

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Received Date: January 10, 2012

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Abstract

Abstract

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.
- molecular dynamics,
- tungsten,
- hydrogen,
- diffusion

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