Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects

By using newly-developed Tersoff potential, we have investigated the diffusion properties of carbon in BCC iron for one to three carbon atoms. For single carbon, the fundamental mechanism for diffusion should be from O-site to the 1NN O-site. In case of two carbons, these two atoms tend to form C-...

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主要作者: Hồ, Ngọc Nam, 1994-
其他作者: Yoji, Shibutani
格式: Theses and Dissertations
語言:English
出版: 2020
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在線閱讀:http://repository.vnu.edu.vn/handle/VNU_123/68431
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機構: Vietnam National University, Hanoi
語言: English
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spelling oai:112.137.131.14:VNU_123-684312020-03-14T03:34:45Z Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects Hồ, Ngọc Nam, 1994- Yoji, Shibutani Nguyen, Tien Quang ĐHQGHN - Trường Đại học Việt Nhật Nanotechnology Công nghệ nano Khuếch tán carbon 620.5 By using newly-developed Tersoff potential, we have investigated the diffusion properties of carbon in BCC iron for one to three carbon atoms. For single carbon, the fundamental mechanism for diffusion should be from O-site to the 1NN O-site. In case of two carbons, these two atoms tend to form C-C pairs, where one is shifted off the O-site and another is located closely to T-site, with binding energy of -0.224×10-19J. The smallest energy barrier of carbon when diffusing to other position is about 0.702×10-19J. In three-carbon case, the third carbon prefers to bind to the two pre-located carbon atoms in the neighbor cells with a binding energy about -1.057×10-19J. The smallest values of activation energies are about -0.417×10-19J. Moreover, the results of diffusion rates showed the binding ability of carbon atoms: when carbon atoms were inserted into Fe bulk, the formation of large clusters was not a priority because the carbon atoms tend to combine to form a stable C-C pair. Công nghệ Nano 2020-01-10T04:23:58Z 2020-01-10T04:23:58Z 2019 Thesis Hồ, N. N. (2019). Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects. Master’s thesis, Vietnam National University, Hanoi Chương trình đào tạo thí điểm http://repository.vnu.edu.vn/handle/VNU_123/68431 HO-N en 76 p. application/pdf
institution Vietnam National University, Hanoi
building VNU Library & Information Center
country Vietnam
collection VNU Digital Repository
language English
topic Nanotechnology
Công nghệ nano
Khuếch tán carbon
620.5
spellingShingle Nanotechnology
Công nghệ nano
Khuếch tán carbon
620.5
Hồ, Ngọc Nam, 1994-
Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects
description By using newly-developed Tersoff potential, we have investigated the diffusion properties of carbon in BCC iron for one to three carbon atoms. For single carbon, the fundamental mechanism for diffusion should be from O-site to the 1NN O-site. In case of two carbons, these two atoms tend to form C-C pairs, where one is shifted off the O-site and another is located closely to T-site, with binding energy of -0.224×10-19J. The smallest energy barrier of carbon when diffusing to other position is about 0.702×10-19J. In three-carbon case, the third carbon prefers to bind to the two pre-located carbon atoms in the neighbor cells with a binding energy about -1.057×10-19J. The smallest values of activation energies are about -0.417×10-19J. Moreover, the results of diffusion rates showed the binding ability of carbon atoms: when carbon atoms were inserted into Fe bulk, the formation of large clusters was not a priority because the carbon atoms tend to combine to form a stable C-C pair.
author2 Yoji, Shibutani
author_facet Yoji, Shibutani
Hồ, Ngọc Nam, 1994-
format Theses and Dissertations
author Hồ, Ngọc Nam, 1994-
author_sort Hồ, Ngọc Nam, 1994-
title Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects
title_short Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects
title_full Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects
title_fullStr Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects
title_full_unstemmed Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects
title_sort atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects
publishDate 2020
url http://repository.vnu.edu.vn/handle/VNU_123/68431
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