کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4921201 | 1429340 | 2016 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular dynamics study of the diffusion properties of H in Fe with point defects
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
مهندسی انرژی و فناوری های برق
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Molecular dynamics study of the diffusion properties of H in Fe with point defects Molecular dynamics study of the diffusion properties of H in Fe with point defects](/preview/png/4921201.png)
چکیده انگلیسی
Molecular dynamics (MD) simulations have been performed to investigate the diffusion properties of hydrogen (H) atoms in body-center-cubic (bcc) iron (Fe) with point defects, i.e., vacancies (Vs) and self-interstitial atoms (SIAs). Firstly, the binding energies of a H atom to a H/SIA-H cluster have been calculated by molecular statics simulations. The results show that single-H diffusion should be the major diffusion mechanism in perfect bcc Fe and bcc Fe with SIAs, but for bcc Fe with Vs, results from literatures show that multi-H diffusion should be taken into account. Further, the mean squared displacements method has been employed to determine the diffusivities and diffusion energy barriers of single-H at different temperatures in perfect bcc Fe. The diffusion energy barrier varies with the temperature. Furthermore, the H diffusion properties with different point defect concentrations have also been demonstrated, which showed that diffusivities reduce as the point defect concentration increases and the influence of point defects reduces as the temperature increases. Especially, SIAs exhibit negligible effect when the temperature is higher than 600Â K.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fusion Engineering and Design - Volume 113, December 2016, Pages 340-345
Journal: Fusion Engineering and Design - Volume 113, December 2016, Pages 340-345
نویسندگان
Tao Lu, Guo-Jian Niu, Yuping Xu, Jing Wang, Zhongqing An, Haodong Liu, Haishan Zhou, Fang Ding, Guang-Nan Luo, Xiao-Chun Li,