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Molecular dynamics modelling of radiation damage in normal, partly inverse and inverse spinels
journal contribution
posted on 2006-10-16, 12:33 authored by Dnyansingh Bacorisen, Roger Smith, J.A. Ball, R.W. Grimes, B.P. Uberuaga, K.E. Sickafus, W.T. RankinThe 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.
History
School
- Science
Department
- Mathematical Sciences
Pages
780170 bytesCitation
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. 36-45Publisher
© ElsevierPublication date
2006Notes
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/0168583XISSN
0168-583XLanguage
- en