MD study of primary damage in L10 TiAl structural intermetallics

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 5keV⩽EPKA⩽20keV were introduced in the intermetallic crystals at temperatures ranging fro...

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Bibliographic Details
Published in:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2013-05, Vol.303, p.116-119
Main Author: Voskoboinikov, Roman E.
Format: Article
Language:English
Subjects:
Aluminides
Aluminum
Anti-sites
Cascades
Collision cascades
Computer simulation
Intermetallic compounds
Intermetallics
Molecular dynamics
Self-interstitial atoms
TiAl intermetallics
Titanium aluminides
Titanium base alloys
Titanium compounds
Vacancies
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Summary: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 5keV⩽EPKA⩽20keV were introduced in the intermetallic crystals at temperatures ranging from 100K to 900K. 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.
ISSN:0168-583X
1872-9584
DOI:10.1016/j.nimb.2012.11.026