Growth and structural determination of He bubbles in iron/chromium alloys using molecular dynamics simulations

Abstract

Helium(He) produced by transmutation process inside structural material due to neutron irradiation plays a vital role in the degradation of material properties. We have carried out Molecular dynamics(MD) simulations to study the growth of He bubble in Iron-Chromium alloy. Simulations are carried out at two different temperatures, viz. 0.1 K and 800 K, upto He bubble radius of 2.5 nm. An equation for variation of volume of He bubbles with the number of He atoms is obtained at both the temperatures. Bubble pressure and potential energy variation is obtained with increasing bubble radius. Dislocations are also found to be emitted after the bubble reaches a critical radius of 0.39 nm at 800 K. Separate MD simulations of He with pre-created voids are also carried out to study the binding energies of He and Vacancy (V) to Hem-Vn cluster. Binding energies are found to be in the range of 1–5.5 eV.