Modelling of nanocrystalline insulators response to swift heavy ion irradiation
Rymzhanov R.A. Volkov A.E. Ibrayeva A.D.
25 March 2023Elsevier B.V.
Computational Materials Science
2023#221
We apply a hybrid multiscale model to describe structural damage in nanocrystalline insulators irradiated with swift heavy ions. The approach couples Monte Carlo code TREKIS tracing excitation of the electron ensemble and energy transfer to target atoms with the molecular dynamics simulating the lattice kinetics during its relaxation. We compare response of amorphizable and non-amorphizable nanocrystalline targets to strong perturbations initiated by an ion impact. The recrystallization processes observed in non-amorphizable MgO and Al2O3 strongly affects the grain boundaries that may result in association and enlargement of nanoparticles. Strong material heating and expansion in the track core can form voids near the grain boundaries. In contrast, swift heavy ion passage in the amorphizable sample almost do not affect the grains morphology forming amorphous tracks, similarly to the damage in the bulk.
Electronic excitation , Molecular dynamics , Monte Carlo simulation , Nanocrystalline target , Swift heavy ion irradiation
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The Institute of Nuclear Physics, Ibragimov St. 1, Almaty, 050032, Kazakhstan
Joint Institute for Nuclear Research, Joliot-Curie 6, Dubna, 141980, Russian Federation
P.N. Lebedev Physical Institute of the Russian Academy of Sciences, Leninskij pr., 53, Moscow, 119991, Russian Federation
National Research Centre ‘Kurchatov Institute’, Kurchatov Sq. 1, Moscow, 123182, Russian Federation
Centre for HRTEM, Nelson Mandela University, University Way, Summerstrand, Port Elizabeth, 6001, South Africa
The Institute of Nuclear Physics
Joint Institute for Nuclear Research
P.N. Lebedev Physical Institute of the Russian Academy of Sciences
National Research Centre ‘Kurchatov Institute’
Centre for HRTEM
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