Molecular dynamics simulation of radiation damage cascades in diamond

Buchan, JT, Robinson, M, Christie, HJ, Roach, D, Ross, DK and Marks, NA 2015, 'Molecular dynamics simulation of radiation damage cascades in diamond' , Journal of Applied Physics, 117 (24) .

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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%.

Item Type: Article
Schools: Schools > School of Computing, Science and Engineering > Salford Innovation Research Centre
Journal or Publication Title: Journal of Applied Physics
Publisher: AIP Publishing
Refereed: Yes
ISSN: 0021-8979
Related URLs:
Funders: Australian Government, Government of Western Australia, Australian Research Council
Depositing User: Christine Tate
Date Deposited: 10 Jul 2015 15:11
Last Modified: 15 Feb 2022 19:39

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