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 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust stati...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Institute of Physics Inc.
2015
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| Online Access: | http://hdl.handle.net/20.500.11937/23760 |
| _version_ | 1848751240201109504 |
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| author | Buchan, J. Robinson, M. Christie, H. Roach, D. Ross, D. Marks, Nigel |
| author_facet | Buchan, J. Robinson, M. Christie, H. Roach, D. Ross, D. Marks, Nigel |
| author_sort | Buchan, J. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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%. |
| first_indexed | 2025-11-14T07:49:35Z |
| format | Journal Article |
| id | curtin-20.500.11937-23760 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:49:35Z |
| publishDate | 2015 |
| publisher | American Institute of Physics Inc. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-237602017-09-13T13:59:03Z Molecular dynamics simulation of radiation damage cascades in diamond Buchan, J. Robinson, M. Christie, H. Roach, D. Ross, D. Marks, Nigel 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%. 2015 Journal Article http://hdl.handle.net/20.500.11937/23760 10.1063/1.4922457 American Institute of Physics Inc. fulltext |
| spellingShingle | Buchan, J. Robinson, M. Christie, H. Roach, D. Ross, D. Marks, Nigel Molecular dynamics simulation of radiation damage cascades in diamond |
| title | Molecular dynamics simulation of radiation damage cascades in diamond |
| title_full | Molecular dynamics simulation of radiation damage cascades in diamond |
| title_fullStr | Molecular dynamics simulation of radiation damage cascades in diamond |
| title_full_unstemmed | Molecular dynamics simulation of radiation damage cascades in diamond |
| title_short | Molecular dynamics simulation of radiation damage cascades in diamond |
| title_sort | molecular dynamics simulation of radiation damage cascades in diamond |
| url | http://hdl.handle.net/20.500.11937/23760 |