A ReaXFF carbon potential for radiation damage studies

Roger Smith, Kenny Jolley, Chris Latham, Malcolm Heggie, Adri van Duin, Diana van Duin, Houzheng Wu

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


Although molecular dynamics simulations of energetic impacts and collision cascades in graphite have been investigated for over 25 years, recent investigations have shown a difference between the types of defects predicted by the commonly used empirical potentials compared to ab initio calculations. As a result a new ReaXFF potential has been fitted which reproduces the formation energies of many of the defects predicted by the ab initio calculations and the energy pathways between different defect states, important for investigating long term defect evolution. The data sets in the fitting have been added to the existing data sets used for modelling hydrocarbons and fullerenes. The elastic properties of the potential are less well modelled than the point defect structures with the elastic constants c33 being too high and c44 too low compared to experiment. Preliminary results of low energy collision cascades show many point defect structures develop that are in agreement with those predicted from the ab initio results.

Original languageEnglish (US)
Pages (from-to)49-53
Number of pages5
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
StatePublished - Feb 15 2017

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation


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