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Molecular dynamics simulation of radiation damage cascades in diamond

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Open access
Authors
Buchan, J.
Robinson, M.
Christie, H.
Roach, D.
Ross, D.
Marks, Nigel
Date
2015
Type
Journal Article

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Buchan, J. and Robinson, M. and Christie, H. and Roach, D. and Ross, D. and Marks, N. 2015. Molecular dynamics simulation of radiation damage cascades in diamond. Journal of Applied Physics. 117 (24): Article ID 245901.
Source Title
Journal of Applied Physics
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Department of Physics and Astronomy
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Copyright 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Buchan, J. and Robinson, M. and Christie, H. and Roach, D. and Ross, D. and Marks, N. 2015. Molecular dynamics simulation of radiation damage cascades in diamond. Journal of Applied Physics. 117 (24): Article ID 245901 and may be found at http://scitation.aip.org/content/aip/journal/jap/117/24/10.1063/1.4922457

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Abstract

Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%.