Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations

P Grigorev and A Bakaev and D Terentyev and G Van Oost and JM Noterdaeme and EE Zhurkin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 164-168 (2017).

DOI: 10.1016/j.nimb.2016.10.036

The interaction of H and He interstitial atoms with 1/2 < 1 1 1 > and < 1 0 0 > loops in tungsten (W) was studied by means of Molecular Static and Molecular Dynamics simulations. A recently developed interatomic potential was benchmarked using data for dislocation loops obtained earlier with two other W potentials available in literature. Molecular Static calculations demonstrated that 1/2 < 1 1 1 > loops feature a wide spectrum of the binding energy with a maximum value of 1.1 eV for H and 1.93 eV for He as compared to 0.89 eV and 1.56 eV for a straight 1/2 < 1 1 1 >1 1 0 edge dislocation. For < 1 0 0 > loops, the values of the binding energy were found to be 1.63 eV and 2.87 eV for H and He, respectively. These results help to better understand the role played by dislocation loops in H/He retention in tungsten. Based on the obtained results, a contribution of the considered dislocation loops to the trapping and retention under plasma exposure is discussed. (C) 2016 Elsevier B.V. All rights reserved.

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