First-principles study of Frenkel pair recombination in tungsten
详细信息 查看全文
- 作者：Shi-Yao Qin ; Shuo Jin ; jinshuo@buaa.edu.cn ; Yu-Hao Li ; Hong-Bo Zhou ; Ying Zhang ; Guang-Hong Lu
- 关键词：Frenkel pair ; Recombination ; Tungsten ; First-principles
- 刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
- 出版年：2017
- 出版时间：15 February 2017
- 年：2017
- 卷：393
- 期：Complete
- 页码：190-194
- 全文大小：759 K
- 卷排序：393
文摘
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.