Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics

P Grigorev and D Terentyev and G Bonny and EE Zhurkin and G van Oost and JM Noterdaeme, JOURNAL OF NUCLEAR MATERIALS, 474, 143-149 (2016).

DOI: 10.1016/j.jnucmat.2016.03.022

Tungsten is a primary candidate material for plasma facing components in fusion reactors. Interaction of plasma components with the material is unavoidable and will lead to degradation of the performance and the lifetime of the in-vessel components. In order to gain better understanding the mechanisms driving the material degradation at atomic level, atomistic simulations are employed. In this work we study migration, stability and self-trapping properties of pure helium and mixed helium-hydrogen clusters in tungsten by means of molecular dynamics simulations. We test two versions of an embedded atom model interatomic potential by comparing it with ab initio data regarding the binding properties of He clusters. By analysing the trajectories of the clusters during molecular dynamics simulations at finite temperatures we obtain the diffusion parameters. The results show that the diffusivity of mixed clusters is significantly lower, than that of pure helium clusters. The latter suggest that the formation of mixed clusters during mixed hydrogen helium plasma exposure will affect the helium diffusivity in the material. (C) 2016 Elsevier B.V. All rights reserved.

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