SCK• CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol, Belgium.
J Phys Condens Matter. 2014 Dec 3;26(48):485001. doi: 10.1088/0953-8984/26/48/485001. Epub 2014 Oct 17.
In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten-hydrogen-helium (W-H-He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H-He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H-He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V-He complexes, indicating that H-He interaction does influence the release of hydrogen.
在这项工作中，我们为三元钨-氢-氦（W-H-He）系统中的大规模原子级模拟开发了一种嵌入式原子方法势能，重点应用于聚变研究领域。该势能基于可用的从头算数据，再现了 H、He 和 W 中点缺陷之间的关键相互作用，并利用了最新的基体 W 势能。该势能可用于评估各种尺寸的 H-He 复合物的热稳定性，这些复合物的尺寸太大，无法用从头计算技术来处理。结果表明，空位稳定的 H-He 团簇的解离将主要通过氢原子的发射，然后通过 V-He 复合物的断裂来发生，这表明 H-He 相互作用确实会影响氢的释放。
