Effect of mass of the primary knock-on atom on displacement cascade debris in alpha-iron
- University of Liverpool
- ORNL
Results are presented from molecular dynamics (MD) simulations of displacement cascades created in -iron (Fe) by primary knock-on atoms (PKAs) with energy from 5 to 20 keV and mass chosen to represent C, Fe and Bi. Molecular Bi2 has also been simulated using two Bi PKAs, and PKA-Fe interaction potential has also been varied. Four effects are reported. First, the PKA mass has a major effect on cascade damage while the interaction potential has little if any. Second, the total number of point defects produced in a cascade decreases with increasing PKA mass. This fact is not accounted for in models used conventionally for estimating damage. Third, interstitial loops of <111> type and both vacancy and interstitial loops of <100> type are formed, the latter being observed in MD simulation for the first time. The probability of <100> loop appearance increases with increasing PKA mass as well as energy. Finally, there is a correlation between production of large vacancy and interstitial clusters in the same cascade.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 958790
- Journal Information:
- Philosophical Magazine Letters, Vol. 88, Issue 1; ISSN 0950-0839
- Country of Publication:
- United States
- Language:
- English
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