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Title: A ReaXFF carbon potential for radiation damage studies
Authors: Smith, Roger
Jolley, Kenny
Latham, Chris
Heggie, Malcolm
van Duin, Adri
van Duin, Diana
Wu, Houzheng
Keywords: Graphite
Semi-empirical potential
Density-functional calculations
Issue Date: 2017
Publisher: Elsevier / © The Authors
Citation: SMITH, R. ...et al., 2017. A ReaXFF carbon potential for radiation damage studies. Nuclear Instruments & Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 393, pp. 49-53.
Abstract: 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 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.
Description: This is an Open Access Article. It is published by Elsevier under the Creative Commons Attribution 4.0 Unported Licence (CC BY). Full details of this licence are available at: http://creativecommons.org/licenses/by/4.0/
Sponsor: This work was supported by EPSRC grant EP/M018822/1 UNIGRAF: Understanding and Improving Graphite for Nuclear Fission.
Version: Published
DOI: 10.1016/j.nimb.2016.11.007
URI: https://dspace.lboro.ac.uk/2134/23200
Publisher Link: http://dx.doi.org/10.1016/j.nimb.2016.11.007
ISSN: 0168-583X
Appears in Collections:Published Articles (Maths)
Published Articles (Materials)

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