Ab initio study of helium behavior in titanium tritides

作者：Liang, J. H.; Dai, Y. Y.; Yang, L.^*; Peng, S. M.; Fan, K. M.; Long, X. G.; Zhou, X. S.; Zu, X. T.; Gao, F.

来源：Computational Materials Science, 2013, 69: 107-112.

DOI：10.1016/j.commatsci.2012.11.033

• Helium
• Titanium tritides
• Ab initio calculation

Ab initio calculations based on density functional theory have been performed to investigate the relative stability of titanium tritides and the helium behavior in stable titanium tritides. The results show that the beta-phase TiT1.5 without two tritium along the [100] direction (TiT1.5[100]) is more stable than other possible structures. The stability of titanium tritides decrease with the increased generation of helium in TiT1.5[100]. In addition, helium generated by tritium decay prefers locating at a tetrahedral site, and favorably migrates between two neighbor vacant tetrahedral sites through an intermediate octahedral site in titanium tritides, with a migration energy of 0.23 eV. Furthermore, helium is easily accumulated on a (100) plane in beta-phase TiT1.5[100].

• 出版日期2013-3
• 单位中国工程物理研究院核物理与化学研究所; 电子科技大学; 四川文理学院; 中国工程物理研究院