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Tritium trapping and migration mechanisms in Li2O: a first-principles study
Xin Xiang1, Guikai Zhang, Feilong Yang
1Institute of Materials, China Academy of Engineering Physics, 621908, Jiangyou, China. xiangxin-7s@caep.cn.
Physical Chemistry Chemical Physics : PCCP
|February 21, 2019
Summary
Tritium recovery in lithium oxide (Li2O) involves complex defect mechanisms. Tritium initially binds to oxygen vacancies, then lithium vacancies, before migrating through the lithium lattice in fusion reactors.
Area of Science:
- Nuclear engineering
- Materials science
- Computational physics
Background:
- Tritium recovery from lithium-based materials is crucial for fusion energy.
- Understanding defect energetics and tritium behavior in Li2O is essential for reactor design.
Purpose of the Study:
- Investigate the energetics of point defects and hydrogen-related defects in Li2O.
- Elucidate tritium trapping and migration mechanisms within Li2O.
Main Methods:
- First-principles calculations were employed to study defect energetics.
- Analysis of defect formation energies, charge states, and stability under working conditions.
Main Results:
- Formation energies and stability of defects in Li2O are dependent on energy levels.
- A three-step tritium trapping and migration model in Li2O was proposed.
- Tritium trapping occurs sequentially at oxygen and lithium vacancies, followed by lattice diffusion.
Conclusions:
- The proposed model provides insights into tritium behavior in Li2O.
- Understanding these mechanisms is key for efficient tritium recovery in fusion reactors.
- First-principles methods are effective for studying defect properties in breeding materials.
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