4.3 Article Proceedings Paper

Molecular dynamics modelling of radiation damage in normal, partly inverse and inverse spinels

Publisher

ELSEVIER SCIENCE BV
DOI: 10.1016/j.nimb.2006.04.081

Keywords

collisions cascades; spinel; defect formation

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The radiation response of perfect crystals of MgAl2O4, partially inverted MgGa2O4 and fully inverse MgIn2O4 were investigated using molecular dynamics. Dynamical cascades were initiated in these spinels over a range of trajectories with energies of 400 eV and 2 keV for the primary knock-on event. Collision cascades were set up on each of the cation and anion sublattices and were monitored up to 10 ps. Simulations in the normal MgAl2O4 spinel for the 2 keV energy regime resulted in similar defect structures as obtained at the post-threshold 400 eV energies, with little clustering occurring. The predominant defect configurations were split interstitials and cation antisites. For the inverse spinels, a much wider variety of lattice imperfections was observed. More defects were also produced due to the formation of interstitial-vacancy cation chains and oxygen crowdions. (c) 2006 Elsevier B.V. All rights reserved.

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