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

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posted on 16.10.2006, 12:33 by Dnyansingh Bacorisen, Roger Smith, J.A. Ball, R.W. Grimes, B.P. Uberuaga, K.E. Sickafus, W.T. Rankin
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.

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  • Science

Department

  • Mathematical Sciences

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780170 bytes

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

Publisher

© Elsevier

Publication date

2006

Notes

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

ISSN

0168-583X

Language

en

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