TY - JOUR
T1 - A ReaXFF carbon potential for radiation damage studies
AU - Smith, Roger
AU - Jolley, Kenny
AU - Latham, Chris
AU - Heggie, Malcolm
AU - van Duin, Adri
AU - van Duin, Diana
AU - Wu, Houzheng
N1 - Funding Information:
This work was supported by United Kingdom EPSRC grant EP/M018822/1, UNIGRAF: Understanding and Improving Graphite for Nuclear Fission.
Publisher Copyright:
© 2016 The Authors
PY - 2017/2/15
Y1 - 2017/2/15
N2 - 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.
AB - 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.
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U2 - 10.1016/j.nimb.2016.11.007
DO - 10.1016/j.nimb.2016.11.007
M3 - Article
AN - SCOPUS:85006746993
VL - 393
SP - 49
EP - 53
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
SN - 0168-583X
ER -