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Title: Molecular dynamics simulation of radiation damage cascades in diamond

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‚ÄČkeV 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%.
Authors:
 [1] ;  [2] ; ; ;  [3] ;  [1] ;  [4]
  1. Department of Physics and Astronomy, Curtin University, Perth, Western Australia 6845 (Australia)
  2. Nanochemistry Research Institute, Curtin University, Perth, Western Australia 6845 (Australia)
  3. Physics and Materials Research Centre, School of Computing, Science and Engineering, University of Salford, Salford, Greater Manchester M5 4WT (United Kingdom)
  4. (Australia)
Publication Date:
OSTI Identifier:
22491003
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; DIAMONDS; GRAPHITE; KEV RANGE 01-10; KNOCK-ON; MOLECULAR DYNAMICS METHOD; POINT DEFECTS; RADIATION EFFECTS; SIMULATION; STATISTICS; THERMAL SPIKES; TRAJECTORIES