Simulation à l'échelle atomique de la formation des boucles de dislocation sous irradiation

Abstract

Using the Monte carlo technique, we have developed a model for the Atomic Scale Simulation of the formation of dislocation loops in materials under irradiation. We assume that vacancy interstitial pairs are created by particle impact and diffuse through the solid. Three types of reaction are considered: vacancy interstitial recombination, interstitial association to form a nucleus for a new dislocation loop and incorporation of interstitials into already existing dislocation loops leading to their growth. We have determined the concentration of interstitials, vacancies and dislocation loops, together with the average radius of the latter. Our results are compared with those obtained by using the chemical rate theory and with experimental data on CdTe. Moreover, Atomic Scale Simulations lead to the spatial distribution of dislocation loops, in agreement with TEM experimental observations, and to indications about the distribution of vacancies around these loops. This kind of information is totally missing in the chemical rate theory