1. First-principles study of Frenkel pair recombination in tungsten.
- Author
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Qin, Shi-Yao, Jin, Shuo, Li, Yu-Hao, Zhou, Hong-Bo, Zhang, Ying, and Lu, Guang-Hong
- Subjects
- *
TUNGSTEN alloys , *SIMULATION methods & models , *VACANCIES in crystals , *ION recombination , *TEMPERATURE effect - Abstract
The recombination of one Frenkel pair in tungsten has been investigated through first-principles simulation. Two different recombination types have been identified: instantaneous and thermally activated. The small recombination barriers for thermally activated recombination cases indicate that recombination can occur easily with a slightly increased temperature. For both of the two recombination types, recombination occurs through the self-interstitial atom moving towards the vacancy. The recombination process can be direct or through replacement sequences, depending on the vertical distance between the vacancy and the 〈1 1 1〉 line of self-interstitial atom pair. [ABSTRACT FROM AUTHOR]
- Published
- 2017
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