Liu Zhenjie, Feng Zhe, Guo Chunsheng, Ni Yuxiang, Wang Hongyan, Xu Yuhong, Tang Changjian
School of Physical Science & Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031, China.
School of Physical Science and Technology, Sichuan University, Chengdu, 610041, China.
Phys Chem Chem Phys. 2023 Aug 30;25(34):22832-22839. doi: 10.1039/d3cp02392c.
YO is a promising material for use as a tritium permeation barrier (TPB) coating and as dispersed particles in oxide dispersion strengthened steels for experimental fusion reactors. By using first-principles approaches, we found that substituting Fe for Y in YO is the most energetically favourable under O-deficient and H-rich conditions, leading to easier formation of the nearby O vacancies. These O vacancies serve as effective trapping sites for H atoms with a formation energy of -2.36 eV. The presence of Fe defects also makes it more difficult for H atoms to migrate in YO from three possible H-related defects. These findings suggest that incorporating Fe into YO could yield a better TPB and provide insight into the improved H trapping ability of YO with Fe dopants.
