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引用本文格式: Zhang Feng-Chun,Zhang Xiao-Shan,Li Chun-Fu,Wen -Ping,Luo Qiang. First Principles Calculations on the diffusion behaviors of hydrogen atom in α-Fe and γ-Fe [J]. J. At. Mol. Phys., 2020, 37: 397 (in Chinese) [张凤春,张小山,李春福,文平,罗强. α-Fe和γ-Fe中氢扩散行为的第一性原理计算 [J]. 原子与分子物理学报, 2020, 37: 397]
 
α-Fe和γ-Fe中氢扩散行为的第一性原理计算
First Principles Calculations on the diffusion behaviors of hydrogen atom in α-Fe and γ-Fe
摘要点击 100  全文点击 24  投稿时间:2019-04-09  修订日期:2019-06-11
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DOI编号   
中文关键词   氢扩散  扩散激活能  第一性原理  氢致开裂
英文关键词   hydrogen diffusion  diffusion activation energy  first principles  hydrogen induced cracking
基金项目   四川省教育厅项目(17ZB0034)
作者单位E-mail
张凤春 成都工业学院 495553198@qq.com 
张小山 成都工业学院  
李春福 西南石油大学  
文平 西南石油大学  
罗强 西南石油大学  
中文摘要
    采用基于密度泛函理论的第一性原理方法,研究了α-Fe和γ-Fe中氢扩散行为,建立了两相的H原子扩散系数与温度的关系式,对比了H原子在两相中扩散的难易程度,并结合2205双相不锈钢的氢致开裂试验对计算结果进行了实验验证。研究结果表明:H原子在α-Fe中所需扩散激活能较γ-Fe低,其容易在α-Fe的缺陷处聚集,并最终造成氢致开裂等严重后果;而2205双相不锈钢的HIC实验表明,裂纹在铁素体相中表现为穿晶型开裂,并且在传播过程中由于受到奥氏体相的阻碍,裂纹沿两相界面发展,表现出混合型开裂方式;综述所述,铁素体相更容易产生氢致裂纹,这进一步证实了本文计算结果的可靠性。
英文摘要
    The diffusion behaviors of hydrogen atom in α-Fe and γ-Fe are studied by means of first principles method based on the density functional theory(DFT); The relationships between the diffusion coefficient of hydrogen atom and temperature in α-Fe and γ-Fe are established; The difficulties of hydrogen atom diffusing in α-Fe and γ-Fe are compared;And the theoretical calculations are verified by combining with the hydrogen induced cracking test of 2205 duplex stainless steel. The results show that the diffusion activation energy of hydrogen atom in α-Fe is lower than that in γ-Fe, indicating that the hydrogen atom is easily gathered in the defects of α-Fe, and eventually results in the hydrogen induced cracking and other serious consequences. And the hydrogen induced cracking experimental results of 2205 duplex stainless steel prove that the crack in ferrite phase shows transgranular cracking, and in the process of transmission, hampered by austenite phase, then develop along the two phase interface, indicates mixed cracking way; As summarized in the review, the ferrite phase is more easily to generate hydrogen induced cracks, further confirms the reliability of the calculation results in this paper.

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