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First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy

Li(2)TiO(3) is one of the most significant breeder materials and has potential applications in future fusion reactors. Defect models with three types of lithium vacancies were considered to study the diffusion behavior of tritium in Li(2)TiO(3) by the density functional theory calculations. The poss...

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Autores principales: Li, Kun, Yang, Wen, Wang, Wei-Hua, Li, Yong-Tang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6317270/
https://www.ncbi.nlm.nih.gov/pubmed/30486357
http://dx.doi.org/10.3390/ma11122383
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author Li, Kun
Yang, Wen
Wang, Wei-Hua
Li, Yong-Tang
author_facet Li, Kun
Yang, Wen
Wang, Wei-Hua
Li, Yong-Tang
author_sort Li, Kun
collection PubMed
description Li(2)TiO(3) is one of the most significant breeder materials and has potential applications in future fusion reactors. Defect models with three types of lithium vacancies were considered to study the diffusion behavior of tritium in Li(2)TiO(3) by the density functional theory calculations. The possible tritium adsorption sites inside the lithium vacancy were examined and analyzed. The energy barrier of all diffusion paths between different adsorption sites was calculated and the minimum energy barrier is about 0.45 eV, which indicates that the tritium atom diffuses freely inside the lithium vacancy; when a tritium diffuses across the crystal in the typical three directions, our results reveal that the tritium atom prefers to move along the [010] direction. Furthermore, we found that the minimum energy barrier for the tritium atom to escape the trap of Li vacancy is 0.76 eV. After the tritium jumping out of the Li vacancy, the minimum energy barrier is 0.5 eV for the tritium atom diffusing in the crystal. Therefore, we predict that tritium can easily escape from the trap of the Li vacancy and then diffuse across the crystal. Such results are beneficial to the tritium release process in Li(2)TiO(3) and could provide theoretical guidance for the future applications of the Li(2)TiO(3) materials.
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spelling pubmed-63172702019-01-08 First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy Li, Kun Yang, Wen Wang, Wei-Hua Li, Yong-Tang Materials (Basel) Article Li(2)TiO(3) is one of the most significant breeder materials and has potential applications in future fusion reactors. Defect models with three types of lithium vacancies were considered to study the diffusion behavior of tritium in Li(2)TiO(3) by the density functional theory calculations. The possible tritium adsorption sites inside the lithium vacancy were examined and analyzed. The energy barrier of all diffusion paths between different adsorption sites was calculated and the minimum energy barrier is about 0.45 eV, which indicates that the tritium atom diffuses freely inside the lithium vacancy; when a tritium diffuses across the crystal in the typical three directions, our results reveal that the tritium atom prefers to move along the [010] direction. Furthermore, we found that the minimum energy barrier for the tritium atom to escape the trap of Li vacancy is 0.76 eV. After the tritium jumping out of the Li vacancy, the minimum energy barrier is 0.5 eV for the tritium atom diffusing in the crystal. Therefore, we predict that tritium can easily escape from the trap of the Li vacancy and then diffuse across the crystal. Such results are beneficial to the tritium release process in Li(2)TiO(3) and could provide theoretical guidance for the future applications of the Li(2)TiO(3) materials. MDPI 2018-11-27 /pmc/articles/PMC6317270/ /pubmed/30486357 http://dx.doi.org/10.3390/ma11122383 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Li, Kun
Yang, Wen
Wang, Wei-Hua
Li, Yong-Tang
First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy
title First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy
title_full First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy
title_fullStr First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy
title_full_unstemmed First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy
title_short First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy
title_sort first principles study of tritium diffusion in li(2)tio(3) crystal with lithium vacancy
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6317270/
https://www.ncbi.nlm.nih.gov/pubmed/30486357
http://dx.doi.org/10.3390/ma11122383
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