MD study of primary damage in L1(0) TiAl structural intermetallics
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Date
2013-05-15
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Elsevier
Abstract
Computer modelling by molecular dynamics has been applied to study the radiation damage created in collision cascades in L10 TiAl intermetallic compound. Either Al or Ti primary knock-on atoms (PKA) with energy 5 keV ⩽ EPKA ⩽ 20 keV were introduced in the intermetallic crystals at temperatures ranging from 100 K to 900 K. At least 24 different cascade for each (EPKA, T, PKA type) set were modelled in order to simulate a random spatial and temporal distribution of PKAs and provide statistical reliability of the results. The total yield of more than 760 simulated cascades is the largest yet reported for this binary intermetallic material. A comprehensive treatment of the modelling results has been carried out. 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) has been established. Preferred formation of Al self-interstitial atoms has been detected in L10 TiAl structural intermetallics exposed to irradiation. © 2012, Elsevier B.V.
Description
Proceedings of the 11th Computer Simulation of Radiation Effects in Solids (COSIRES) Conference Santa Fe, New Mexico, USA, July 24-29, 2012
Keywords
Molecular dynamics method, Vacancies, Statistical data, Intermetallic compounds, Ion beams, Temperature range
Citation
Voskoboinikov, R. E. (2013). MD study of primary damage in L1(0) TiAl structural intermetallics. Paper presented at the 11th Computer Simulation of Radiation Effects in Solids (COSIRES) Conference Santa Fe, New Mexico, USA, 24-29 July 2012. In Uberuaga, B. P., Caro, A., & Smith, R. (Eds), Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 303, 116-119. doi:10.1016/j.nimb.2012.11.026