Molecular dynamics simulation of irradiation damage in tungsten

Abstract

Molecular dynamics (MD) simulations have been performed for the radiation damage of tungsten using a modified Finnis-Sinclair type many-body interatomic potential. The interstitial defects and vacancies are distinguished by the Wigner–Seitz cell method and the types of the interstitial dumbbells are also identified by the azimuth and polar angles of dumbbell line vectors. It is observed that the number of interstitial defects and vacancies initially sharply increases and passing through the peak position, relaxes to the steady state for all PKA energies and that all residual interstitial dumbbells at the steady state are the <111>-oriented. Based on the variation of the orientation angles of dumbbells during the radiation damage simulation, it is found that the recombination of the <111>-oriented dumbbells with the vacancies is much faster than that of two other types of dumbbells and that the population of the <100> dumbbells is much larger than that of the <110> ones in spite of its higher formation energy, the reason of which is explained with the dynamics of the individual dumbbell.