Diffusion of a tritium interstitial in Li4TiO4 from first-principles calculations. Issue 22 (15th November 2022)

• Record Type: Journal Article
• Authors: Lu, Zhonghua; Shi, Yanli; Wang, Xiuling; Guo, Hao; Qi, Jianqi; Lu, Tiecheng
• Is Part Of: Ceramics international. Volume 48:Issue 22(2022)
• Page Start: 33474
• Page End: 33484
• Publication Date: 2022-11-15
• Subjects: Tritium breeder material -- Li4TiO4 -- Interstitial -- Diffusion -- Density functional theory; Ceramics -- Periodicals; Céramique industrielle -- Périodiques; Ceramics; Periodicals; Electronic journals; 666
• DOI: 10.1016/j.ceramint.2022.07.293
• Languages: English
• ISSNs: 0272-8842

Abstract

Abstract: Li4 TiO4 is an attractive tritium breeding material due to its high lithium density for the application in fusion reactors. Diffusion in the crystal lattice is a vital step of the tritium release process. In this paper, we report the diffusion of a tritium interstitial in the Li4 TiO4 crystal from first-principles calculations. The tritium interstitial sites, diffusion paths and activation energies of diffusion are obtained. We find the most favorable tritium diffusion path is along <001> of the Li4 TiO4 crystal with an activation energy of 0.410 eV. The activation energy is 0.366 eV for tritium at 450 K after the vibrational correction is applied. The calculated activation energy is in good agreement with the experimental value of 0.370 eV.