Molecular dynamics simulations of radiation damage in D0(19) Ti3Al intermetallic compound
No Thumbnail Available
Date
2013-07-15
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
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.
Description
Keywords
Collisions, Molecular dynamics method, Vacancies, Atoms, Oxidation, Corrosion resistance
Citation
Voskoboinikov, R. E. (2013). Molecular dynamics simulations of radiation damage in D0(19) Ti3Al intermetallic compound. Paper presented at the 18th International Conference on Ion Beam Modifications of Materials (IBMM 2012), 2-7 September 2012, Qingdao, China. In Wang, K.-M., Wang, X., Liu, B.-X., Chen, F., & Wang, X.-L. (Eds), Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 307, 25-28. doi:10.1016/j.nimb.2012.12.079