INFLUENCE OF ALLOYING ELEMENTS ON HYDROGEN DIFFUSION USING SCM-DV-Xα
来源期刊：Acta Metallurgica Sinica2004年第1期
论文作者：D.M.Xing Y.Huang
Key words：hydrogen diffusion; SCM-DV-Xα method; cluster;
Abstract: The influence of alloy composition (Ti, Mn, TiN) on hydrogen diffusion in Fe was studied in detail using SCM-DV-Xα method. The voltage barriers were obtained via calculation on Fe clusters containing the alloy elements such as Ti, Mn as well as the chemical compound TiN respectively. The results showed that Ti element produced deep trap in Fe, decreasing the diffusion coefficient of hydrogen elements, Mn element did not produce deep trap in Fe, decreasing the diffusion coefficient slightly and TiN in Fe produced very deep "trap" decreasing the diffusion coefficient obviously. The calculation results were in agreement with experiment results.
D.M.Xing1，Y.Huang2
(1.School of Physics, Tianjin Normal University, Tianjin 300071, China;
2.School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China)
Abstract:The influence of alloy composition (Ti, Mn, TiN) on hydrogen diffusion in Fe was studied in detail using SCM-DV-Xα method. The voltage barriers were obtained via calculation on Fe clusters containing the alloy elements such as Ti, Mn as well as the chemical compound TiN respectively. The results showed that Ti element produced deep trap in Fe, decreasing the diffusion coefficient of hydrogen elements, Mn element did not produce deep trap in Fe, decreasing the diffusion coefficient slightly and TiN in Fe produced very deep "trap" decreasing the diffusion coefficient obviously. The calculation results were in agreement with experiment results.
Key words:hydrogen diffusion; SCM-DV-Xα method; cluster;
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