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Title: Anisotropic Diffusion of a Charged Tritium Interstitial in Li 2 Ti O 3 from First-Principles Calculations

Tritium diffusion in the nuclear fusion reactor breeder material Li 2TiO 3 is a fundamentally important process for the tritium release kinetics. The energy barrier of tritium diffusion in Li 2TiO 3 was reported with a considerable uncertainty in previous experiments. Here, we perform the systematic density-functional-theory (DFT) studies for the diffusion processes of a positively-charged tritium, which is the most preferable charge state of the tritium interstitial in a single Li 2TiO 3 crystal. By calculating various local-diffusion minimum-energy paths, we find that the diffusion of the tritium is strongly anisotropic along different crystalline directions. The most favorable diffusion paths appear within a Li 6 atomic single layer of Li 2TiO 3 and the corresponding DFT diffusion barrier is 0.281 eV, while the diffusion barrier for most favorable diffusion paths crossing a Li 2Ti 4 atomic layer is 0.868 eV.
Authors:
 [1] ;  [1] ;  [2] ;  [1]
  1. Sichuan Univ., Chengdu (China)
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J 9571
Journal ID: ISSN 2331-7019; PRAHB2
Grant/Contract Number:
11145006; 91326103; AC02-07CH111358; ACI-1548562; 2014GB125002; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 10; Journal Issue: 2; Journal ID: ISSN 2331-7019
Publisher:
American Physical Society (APS)
Research Org:
Ames Lab., Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY
OSTI Identifier:
1477248
Alternate Identifier(s):
OSTI ID: 1464864

Shi, Yanli, Qi, Jianqi, Han, Yong, and Lu, Tiecheng. Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations. United States: N. p., Web. doi:10.1103/PhysRevApplied.10.024021.
Shi, Yanli, Qi, Jianqi, Han, Yong, & Lu, Tiecheng. Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations. United States. doi:10.1103/PhysRevApplied.10.024021.
Shi, Yanli, Qi, Jianqi, Han, Yong, and Lu, Tiecheng. 2018. "Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations". United States. doi:10.1103/PhysRevApplied.10.024021.
@article{osti_1477248,
title = {Anisotropic Diffusion of a Charged Tritium Interstitial in Li2TiO3 from First-Principles Calculations},
author = {Shi, Yanli and Qi, Jianqi and Han, Yong and Lu, Tiecheng},
abstractNote = {Tritium diffusion in the nuclear fusion reactor breeder material Li2TiO3 is a fundamentally important process for the tritium release kinetics. The energy barrier of tritium diffusion in Li2TiO3 was reported with a considerable uncertainty in previous experiments. Here, we perform the systematic density-functional-theory (DFT) studies for the diffusion processes of a positively-charged tritium, which is the most preferable charge state of the tritium interstitial in a single Li2TiO3 crystal. By calculating various local-diffusion minimum-energy paths, we find that the diffusion of the tritium is strongly anisotropic along different crystalline directions. The most favorable diffusion paths appear within a Li6 atomic single layer of Li2TiO3 and the corresponding DFT diffusion barrier is 0.281 eV, while the diffusion barrier for most favorable diffusion paths crossing a Li2Ti4 atomic layer is 0.868 eV.},
doi = {10.1103/PhysRevApplied.10.024021},
journal = {Physical Review Applied},
number = 2,
volume = 10,
place = {United States},
year = {2018},
month = {8}
}

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