Molecular dynamics studies of sticking and reflection of low-energy deuterium on single crystal tungsten

Molecular dynamics simulations have been performed to study deuterium sticking and reflection properties of single crystal tungsten surfaces using two different Tersoff-type tungsten-hydrogen potentials. Single crystal tungsten surfaces of (001) and (110) orientations were bombarded with deuterium atoms up to 100 eV energy at 300 K sample temperature. The potentials show differences in the nature of sticking as well as in the sticking coefficient. In order to understand the variation in the observed sticking coefficient, detailed potential energy analysis has been carried out using both the potentials. The analysis is able to explain the nature of the sticking for various surfaces as well as the observed minima in sticking coefficient in both the potentials. The variation in the sticking and reflection coefficients with energy can be explained from the local variation of the repulsive and attractive potential energy in the near-surface region which are considerably different in both the potentials.