Atomistically kinetic simulations of carbon diffusion in ɑ-iron with point defects
The real lattice is not perfect but contains many types of defects, which can be referred to as vacancy, dislocation, or grain boundary. While vacancy is well known as a typical case of point defect and also a simple case which we can consider. Study about the vacancy case in BCC structure of iro...
Saved in:
| Main Author: | |
|---|---|
| Other Authors: | |
| Format: | Theses |
| Language: | English |
| Published: |
2020
|
| Subjects: | |
| Online Access: | http://repository.vnu.edu.vn/handle/VNU_123/70391 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Vietnam National University, Hanoi |
| Language: | English |
| Summary: | The real lattice is not perfect but contains many types of defects, which can be
referred to as vacancy, dislocation, or grain boundary. While vacancy is well
known as a typical case of point defect and also a simple case which we can consider.
Study about the vacancy case in BCC structure of iron will help us understand clearly
about the role and the effects of vacancy to the diffusion and clustering of carbon in
iron matrix. The cause of the interaction between carbon and metals has a tremendous scientific and technological interest which has essential effects on the yield stress and the subconsequent mechanical properties and also a broad range of implications in the scope
of material science. Research on atomic carbon concentration dissolved in iron
as well as its distribution and diffusion in iron plays a vital role in making a view
insight of phenomena such as carbide precipitation, martensite aging, and ferrite
transformation. The restriction of system size when calculating using First
principle method causes Molecular Dynamic (MD) to be a reasonable substitute for
large systems. However, the accuracy of MD simulations largely depends on the
choice of interatomic potential. Recently, Nguyen et al. developed a new
interatomic potential to describe the interaction of Fe-C system based on the analytic
bond-order potential (ABOP) formalism, which gives good results in describing
minimum energy path (MEP) of carbon with T site found as a transition point |
|---|