A. Hamedani, J. Byggmästar, F. Djurabekova, et al. Insights into the primary radiation damage of silicon by a machine learning interatomic potential[J]. Materials Research Letters, 2020, 8(10): 364-372.
DOI:
A. Hamedani, J. Byggmästar, F. Djurabekova, et al. Insights into the primary radiation damage of silicon by a machine learning interatomic potential[J]. Materials Research Letters, 2020, 8(10): 364-372.DOI: 10.1080/21663831.2020.1771451.
Insights into the primary radiation damage of silicon by a machine learning interatomic potential
BSTRACTWe develop a silicon Gaussian approximation machine learning potential suitable for radiation effects
and use it for the first
ab initio
simulation of primary damage and evolution of collision cascades. The model reliability is confirmed by good reproduction of experimentally measured threshold displacement energies and sputtering yields. We find that clustering and recrystallization of radiation-induced defects
propagation pattern of cascades
and coordination defects in the heat spike phase show striking differences to the widely used analytical potentials. The results reveal that small defect clusters are predominant and show new defect structures such as a vacancy surrounded by three interstitials.