Molecular dynamics simulation of hydrogen and helium trapping in tungsten

JOURNAL OF NUCLEAR MATERIALS

卷:508

Article

Grigorev, Petr^1,2,3  Zinovev, Aleksandr^1,4,5  Terentyev, Dmitry¹  Bonny, Giovanni¹  Zhurkin, Evgeny E.³  Van Oost, Guido²  Noterdaeme, Jean-Marie⁶ 

[1] SCK CEN, Nucl Mat Sci Inst, Boeretang 200, B-2400 Mol, Belgium

[2] Univ Ghent, Appl Phys FUSION DC EA17, St Pietersnieuwstr 41,B4, B-9000 Ghent, Belgium

[3] Peter Great St Petersburg Polytech Univ, Inst Phys Nanotechnol & Telecommun, Dept Expt Nucl Phys K 89, St Petersburg, Russia

[4] Catholic Univ Louvain, Pl Univ 1, B-1348 Louvain La Neuve, Belgium

[5] Russian Acad Sci, Inst Met Superplast Problems, Ul S Khalturina 39, Ufa 450001, Russia

[6] Max Planck Inst Plasma Phys, Garching, Germany

关键词: Tungsten;    Plasma facing material;    Hydrogen retention;    Helium;    Molecular dynamics;   

DOI  :  10.1016/j.jnucmat.2018.05.052

来源: Elsevier

【 摘 要 】

Tungsten has been chosen as the divertor armour material in ITER and is the main candidate material for plasma-facing components for future fusion reactors. Interaction of plasma components with the material leads to degradation of the performance and thus the lifetime of the in-vessel components. On top of that special attention is drawn to tritium retention in the reactors vessel from a safety point of view, since tritium is radioactive material. In order to gain better understanding of the mechanisms driving accumulation of plasma components in the material and subsequent degradation of the material, atomistic simulations are employed. The focus of this work is on so-called self trapping of H and He atoms or, in other words, Frenkel pair formation in bulk tungsten in the presence of H and He atoms. Two versions of a model embedded atom interatomic potential and a bond order potential were tested by comparing it with ab initio data regarding the binding properties of pure He and He-H-Vacancy clusters and energetics of Frenkel pair formation. As a result of Molecular Dynamics simulations at finite temperature, the values of critical H concentration needed for the generation of a Frenkel pair in the presence of He clusters were obtained. The results show that the critical H concentration decreases with the size of He cluster present in the simulation cell and thus, Frenkel pair formation by H is facilitated in the presence of He clusters in the material. (C) 2018 Elsevier B.V. All rights reserved.

【 授权许可】

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