Molecular dynamics simulations of radiation damage in D0(19) Ti3Al intermetallic compound

Abstract

Molecular dynamics (MD) has been applied to simulate the radiation damage created in displacement cascades in D019 Ti3Al structural intermetallics. Collision cascades formed by the recoil of either Al or Ti primary knock-on atoms (PKA) with energy EPKA = 5, 10, 15 or 20 keV were considered in Ti3Al single crystals at T = 100, 300, 600 and 900 K. At least 24 different cascades for each (EPKA, T, PKA type) set were simulated. A comprehensive treatment of the modelling results has been carried out. We have evaluated the number of Frenkel pairs, fraction of Al and Ti vacancies, self-interstitial atoms and anti-sites as a function of (EPKA; T, PKA type). Preferred formation of both Al vacancies and self-interstitial atoms in D019 Ti3Al exposed to irradiation has been detected.© 2013, Elsevier B.V.