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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| Format: | Theses and Dissertations |
| Language: | English |
| Published: |
2020
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| Online Access: | http://repository.vnu.edu.vn/handle/VNU_123/68431 |
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| Institution: | Vietnam National University, Hanoi |
| Language: | English |
| Summary: | 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. |
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