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Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations

机译：Be12Ti中H变H和He原子的保留和扩散：第一性原理计算

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The beryllide Be _(12) Ti 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 Be _(12) Ti. 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, I _(oct) , whereas He atoms preferentially occupy the dodecahedral interstitial site, I _(dode) . The solubility of H is much higher than that of He in Be _(12) Ti. 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 I _(dode) sites is 0.35?eV. For H atoms, the migration energy barrier from I _(dode) to I _(tetra2) is 0.45 eV. The barrier along the paths I _(tri1) – I _(dode) – I _(tri1) is 0.38 eV. When a Be3 vacancy is introduced as the neighbour of I _(tri1) , 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.
机译：铍化物Be _（12）Ti由于其出色的性能，被认为是未来聚变反应堆中先进的面向等离子体的材料的最有希望的候选材料。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Ti变H和He原子的保留和扩散行为。计算了单个杂质H / He原子的溶液能和迁移能，以研究其保留和扩散行为。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中的溶解度比He高得多。当产生单空位时，H原子优先留在Be1空位附近，而He原子倾向于留在Ti空位的中心。一个He原子在第一近邻I _（dode）位点之间的迁移能垒为0.35？eV。对于H原子，从I_（dode）到I_（tetra2）的迁移能垒为0.45 eV。沿路径I _（tri1）– I _（dode）– I _（tri1）的势垒为0.38 eV。当引入Be​​3空位作为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，并且可以充当气泡形成的种子。

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