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The Role of Carbon in the Formation of Intrinsic Point Defects and Hydrogen Migration in α-Al2O3-Based Tritium Permeation Barriers
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-08-18 , DOI: 10.1002/pssb.202200284 Xin Xiang 1 , Feilong Yang 1 , Li Hu 1 , Guikai Zhang 1 , Chang’an Chen 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-08-18 , DOI: 10.1002/pssb.202200284 Xin Xiang 1 , Feilong Yang 1 , Li Hu 1 , Guikai Zhang 1 , Chang’an Chen 1
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The impurity effect is one of the major concerns for α-Al2O3-based tritium permeation barriers (TPBs). The effect of carbon, a common impurity element in α-Al2O3, on the formation of intrinsic point defects and hydrogen migration behaviors is investigated by first-principles calculations. It is found that carbon has a significant influence on the existing form, charge state, and relative stability in α-Al2O3. In view of the hydrogen migration, carbon is not beneficial for the hydrogen permeation resistance in α-Al2O3-based TPBs because carbon can remarkably reduce the hydrogen migration barrier in α-Al2O3.
中文翻译：
碳在 α-Al2O3 基氚渗透势垒本征点缺陷形成和氢迁移中的作用
杂质效应是基于α-Al 2 O 3的氚渗透阻挡层（TPB）的主要关注点之一。通过第一性原理计算研究了α-Al 2 O 3中常见的杂质元素碳对本征点缺陷形成和氢迁移行为的影响。发现碳对α-Al 2 O 3的存在形式、电荷状态和相对稳定性具有显着影响。鉴于氢迁移，碳不利于 α-Al 2 O 3基 TPB 的氢渗透阻力，因为碳可以显着降低 α-Al 2 O中的氢迁移势垒3 .
更新日期：2022-08-18
中文翻译：
碳在 α-Al2O3 基氚渗透势垒本征点缺陷形成和氢迁移中的作用
杂质效应是基于α-Al 2 O 3的氚渗透阻挡层（TPB）的主要关注点之一。通过第一性原理计算研究了α-Al 2 O 3中常见的杂质元素碳对本征点缺陷形成和氢迁移行为的影响。发现碳对α-Al 2 O 3的存在形式、电荷状态和相对稳定性具有显着影响。鉴于氢迁移，碳不利于 α-Al 2 O 3基 TPB 的氢渗透阻力，因为碳可以显着降低 α-Al 2 O中的氢迁移势垒3 .
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