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Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/2435

Title: Molecular dynamics modelling of radiation damage in normal, partly inverse and inverse spinels
Authors: Bacorisen, D.
Smith, Roger
Ball, J.A.
Grimes, R.W.
Uberuaga, B.P.
Sickafus, K.E.
Rankin, W.T.
Keywords: Collisions cascades
Spinel
Defect formation
Issue Date: 2006
Publisher: © Elsevier
Citation: BACORISEN, R. ... et al, 2006. Molecular dynamics modelling of radiation damage in normal, partly inverse and inverse spinels. Nuclear instruments and methods in physics research section B: Beam interactions with materials and atoms, 250 (1-2), pp. 36-45
Abstract: 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 interstitialvacancy cation chains and oxygen crowdions.
Description: This article was published in the journal Nuclear instruments and methods in physics research section B: Beam interactions with materials and atoms [© Elsevier] and is also available at: http://www.sciencedirect.com/science/journal/0168583X
URI: https://dspace.lboro.ac.uk/2134/2435
ISSN: 0168-583X
Appears in Collections:Published Articles (Maths)

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