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Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations
RSC Advances ( IF 3.9 ) Pub Date : 2018-10-19 00:00:00 , DOI: 10.1039/c8ra06768f Xiaolu Zhu 1, 2 , Canglong Wang 2 , Jiajia Liu 1, 2 , Xingming Zhang 3 , Huiqiu Deng 4 , Wenshan Duan 1 , Lei Yang 2
RSC Advances ( IF 3.9 ) Pub Date : 2018-10-19 00:00:00 , DOI: 10.1039/c8ra06768f Xiaolu Zhu 1, 2 , Canglong Wang 2 , Jiajia Liu 1, 2 , Xingming Zhang 3 , Huiqiu Deng 4 , Wenshan Duan 1 , Lei Yang 2
Affiliation
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The beryllide Be12Ti is considered to be the most promising candidate material for advanced plasma facing materials in future fusion reactors because of its excellent performance. In this work, first-principles calculations were conducted to gain insight into the retention and diffusion behavior of transmutation H and He atoms in Be12Ti. The solution energy and migration energy of single impurity H/He atoms were computed to study the behavior of their retention and diffusion. Among seven stable interstitial sites, H atoms preferentially occupy the octahedral interstitial site, Ioct, whereas He atoms preferentially occupy the dodecahedral interstitial site, Idode. The solubility of H is much higher than that of He in Be12Ti. When monovacancy is generated, H atoms preferentially stay in the vicinity of Be1 vacancies, while He atoms tend to reside in the center of Ti vacancies. The migration energy barrier of a single He atom between first near-neighbor Idode sites is 0.35 eV. For H atoms, the migration energy barrier from Idode to Itetra2 is 0.45 eV. The barrier along the paths Itri1–Idode–Itri1 is 0.38 eV. When a Be3 vacancy is introduced as the neighbour of Itri1, the migration energy barrier increases to 0.77 eV. These results indicate that vacancies can trap impurity atoms and may act as seeds for bubble formation.
中文翻译：
Be12Ti 中嬗变 H 和 He 原子的保留和扩散：第一性原理计算
铍基Be 12 Ti因其优异的性能被认为是未来聚变反应堆先进等离子体面对材料最有前途的候选材料。在这项工作中，进行了第一性原理计算，以深入了解 Be 12 Ti 中嬗变 H 和 He 原子的保留和扩散行为。计算单一杂质H/He原子的溶解能和迁移能，以研究它们的保留和扩散行为。在七个稳定的间隙位点中，H原子优先占据八面体间隙位点I oct ，而He原子优先占据十二面体间隙位点I dode 。 H在Be 12 Ti中的溶解度远高于He。当产生单空位时，H原子优先停留在Be1空位附近，而He原子倾向于停留在Ti空位的中心。第一近邻I掺杂位点之间单个 He 原子的迁移能垒为 0.35 eV。对于H原子，从I dode到I tetra2的迁移能垒是0.45 eV。沿I tri1 – I dode – I tri1路径的势垒为 0.38 eV。 当Be3空位被引入作为I tri1的邻居时，迁移能垒增加到0.77 eV。这些结果表明，空位可以捕获杂质原子，并可能充当气泡形成的种子。
更新日期：2018-10-19
中文翻译：
Be12Ti 中嬗变 H 和 He 原子的保留和扩散：第一性原理计算
铍基Be 12 Ti因其优异的性能被认为是未来聚变反应堆先进等离子体面对材料最有前途的候选材料。在这项工作中，进行了第一性原理计算，以深入了解 Be 12 Ti 中嬗变 H 和 He 原子的保留和扩散行为。计算单一杂质H/He原子的溶解能和迁移能，以研究它们的保留和扩散行为。在七个稳定的间隙位点中，H原子优先占据八面体间隙位点I oct ，而He原子优先占据十二面体间隙位点I dode 。 H在Be 12 Ti中的溶解度远高于He。当产生单空位时，H原子优先停留在Be1空位附近，而He原子倾向于停留在Ti空位的中心。第一近邻I掺杂位点之间单个 He 原子的迁移能垒为 0.35 eV。对于H原子，从I dode到I tetra2的迁移能垒是0.45 eV。沿I tri1 – I dode – I tri1路径的势垒为 0.38 eV。 当Be3空位被引入作为I tri1的邻居时，迁移能垒增加到0.77 eV。这些结果表明，空位可以捕获杂质原子，并可能充当气泡形成的种子。
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