Su Jin-Yang, Li Yan-Wei, Wang Wei-Hua, Li Kun, Yang Wen
School of Applied Science, Taiyuan University of Science and Technology, Taiyuan, Shanxi 030024, P. R. China.
Shanxi Key Laboratory of Metal Forming Theory and Technology, School of Material Science and Engineering, Taiyuan University of Science and Technology, Taiyuan, Shanxi 030024, P. R. China.
ACS Omega. 2022 Jul 25;7(31):27149-27156. doi: 10.1021/acsomega.2c01532. eCollection 2022 Aug 9.
The hydrogen atom capacity in the vacancies of the LiTiO crystal is systematically studied by the first-principles method to evaluate its tritium release performance as a solid breeder material in nuclear fusion reactors. The adsorption process of adding hydrogen atoms one by one in the vacancy are investigated to find the possible adsorption sites of the hydrogen atoms in the vacancy. The charge transfer and density of states analysis are performed to reveal the form of a hydrogen-hydrogen dimer in the vacancy. Also, the trapping energy and formation energy are defined and calculated to determine the hydrogen atom capacity of the system. According to the simulations, the Ti vacancies have the strongest hydrogen atom capacity followed by Li vacancies, and O vacancies are the weakest. The influence of hydrostatic pressure on the hydrogen atom capacity is also investigated. Our results reveal the hydrogen capacity of vacancies in the LiTiO crystal from the atomic scale, which also provide a theoretical guide to the related tritium release experiments.
采用第一性原理方法系统研究了LiTiO晶体空位中的氢原子容纳能力，以评估其作为核聚变反应堆中固体增殖材料的氚释放性能。研究了在空位中逐个添加氢原子的吸附过程，以寻找氢原子在空位中的可能吸附位点。进行了电荷转移和态密度分析，以揭示空位中氢-氢二聚体的形式。此外，定义并计算了俘获能和形成能，以确定系统的氢原子容纳能力。根据模拟结果，Ti空位的氢原子容纳能力最强，其次是Li空位，O空位最弱。还研究了静水压力对氢原子容纳能力的影响。我们的结果从原子尺度揭示了LiTiO晶体中空位的氢容纳能力，也为相关的氚释放实验提供了理论指导。
