Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5467661 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2017 | 5 Pages |
Abstract
Although molecular dynamics simulations of energetic impacts and collision cascades in graphite have been investigated for over 25Â 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.
Related Topics
Physical Sciences and Engineering
Materials Science
Surfaces, Coatings and Films
Authors
Roger Smith, Kenny Jolley, Chris Latham, Malcolm Heggie, Adri van Duin, Diana van Duin, Houzheng Wu,