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A ReaXFF carbon potential for radiation damage studies

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journal contribution
posted on 2016-11-18, 10:46 authored by Roger Smith, Kenny JolleyKenny Jolley, Chris Latham, Malcolm Heggie, Adri van Duin, Diana van Duin, Houzheng Wu
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.

Funding

This work was supported by EPSRC grant EP/M018822/1 UNIGRAF: Understanding and Improving Graphite for Nuclear Fission.

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Nuclear Instruments & Methods in Physics Research

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.

Publisher

Elsevier / © The Authors

Version

  • VoR (Version of Record)

Publisher statement

This work is made available according to the conditions of the Creative Commons Unported 4.0 International (CC BY 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by/4.0/

Acceptance date

2016-11-07

Publication date

2017

Notes

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/

ISSN

0168-583X

Language

  • en