Capture efficiency and bias from the defect dynamics near grain boundaries in BCC Fe using mesoscale simulations
| Autor: | Shuo Jin, Ziang Yu, Guang-Hong Lu, Haixuan Xu, Jun Chai |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Polymers and Plastics Misorientation Mechanical Engineering Metals and Alloys 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Crystallographic defect 0104 chemical sciences Mechanics of Materials Saddle point Vacancy defect Materials Chemistry Ceramics and Composites Grain boundary Kinetic Monte Carlo Diffusion (business) Dislocation 0210 nano-technology |
| Zdroj: | Journal of Materials Science & Technology. 93:169-177 |
| ISSN: | 1005-0302 |
| DOI: | 10.1016/j.jmst.2021.02.046 |
| Popis: | The capture efficiency describes the capability of a sink, such as a grain boundary (GB), dislocation, and void, to absorb point defects (PDs). The bias defines the difference in capture efficiency between the absorption of a vacancy and dumbbell at a sink. Complete kinetic information on PDs, including diffusion barriers and diffusion orientations, as well as accurate saddle points, are needed to determine the capture efficiency and bias at a sink accurately, which is computationally demanding. In the present study, the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) method was used to investigate the defect dynamics of PDs near different types of grain boundaries (GBs) (with both 〈100〉 and 〈110〉 families) accurately in body-centered cubic (BCC) iron (Fe). The capture efficiency, sink strength, and bias factor of different types of GBs were determined in Fe, which, different from traditional rate theory estimation, showed a distinct capture efficiency, sink strength, and bias in different GBs. The results demonstrate a strong positive correlation between the capture efficiency and the GB strain width, instead of the GB misorientation, GB energy, or GB-PD binding energy, which have been investigated previously. This work provides valuable insight into the radiation-induced microstructural evolution of GBs. |
| Databáze: | OpenAIRE |
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