Molecular dynamics study of trapping and detrapping process of hydrogen in tungsten vacancy

Abstract

Tungsten (W) alloys and W-based alloys are the primary candidate materials for plasma-facing components in future fusion reactors (e.g. ITER and CFETR). One of the critical issues still to be clarified in the design of the fusion reactor materials is the retention of hydrogen (H) isotopes in W, when the plasma-facing materials are supposed to sustain high-flux plasma and high-energy neutron. The dynamical behaviours of H in W with radiation defects (e.g. vacancy) are of serious concerns for understanding the mechanism of H capture, retention and permeation in W. In this work, a new model to extract the effective capture radius (ECR) and dissociation coefficient simultaneously is presented through coupling the trapping process and detrapping process of H in W vacancy. In the new model, the quantity ratio of vacancy to H atom in vacancy-H complex (VH<sub><i>x</i>+1</sub>) in the molecular dynamics (MD) simulations is described as a function of time, while the exact occurrence time of corresponding event is not required. This new model, combined with extensive MD calculations, enables the simultaneous determining of the ECR and dissociation coefficient of H in W vacancy. It is found that the parameters are dependent not only on the event type but also on temperature. The dissociation energy of H from vacancy-H complex decreases gradually with the increase of the trapped number of H atoms in the vacancy-H complex. It is also found that the common assumption (i.e. the ECR is equal to one lattice constant and the pre-exponential factor is equal to 10<sup>13</sup> s<sup>–1</sup>) in the long-term simulation methods (e.g. kinetic Monte Carlo and rate theory) is not always valid, since these calculated dynamical parameters are dispersive. The new model to obtain more reliable results with lower cost of computing resources can be easily extended into the other similar kinetic processes (e.g. H/He trapping and detrapping processes in other materials systems). These calculated dynamical parameters should be potentially helpful in supplying the initial input parameters for the long-term simulation methods.