Molecular Statics Simulation of Hydrogen Defect Interaction in Tungsten

XC Li and YA Liu and Y Yu and GJ Niu and GN Luo and XL Shu, PLASMA SCIENCE & TECHNOLOGY, 17, 524-528 (2015).

DOI: 10.1088/1009-0630/17/6/14

Hydrogen (H) defect interactions have been investigated by molecular statics simulations in tungsten (W), including H-H interactions and interactions between H and W self-interstitial atoms. The interactions between H and small H-vacancy clusters are also demonstrated; the binding energies of an H, a vacancy and a self-interstitial W to an H-vacancy cluster depend on the H-to-vacancy ratio. We conclude that H bubble formation needs a high concentration of H in W for the H bubble nucleation and growth, which are also governed by the H-to-vacancy ratio of the cluster. The vacancy first combines with H atoms and a cluster forms, then the H-vacancy cluster goes through the whole process of vacancy capture, H capture, and vacancy capture again, and as a result the H-vacancy cluster grows larger and larger. Finally, the H bubble forms.

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