Strain fields and line energies of dislocations in uranium dioxide

David C. Parfitt, Clare L. Bishop, Mark R. Wenman, Robin W. Grimes

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)


Computer simulations are used to investigate the stability of typical dislocations in uranium dioxide. We explain in detail the methods used to produce the dislocation configurations and calculate the line energy and Peierls barrier for pure edge and screw dislocations with the shortest Burgers vector 1/2 〈110〉. The easiest slip system is found to be the {100} 〈110〉 system for stoichiometric UO2, in agreement with experimental observations. We also examine the different strain fields associated with these line defects and the close agreement between the strain field predicted by atomic scale models and the application of elastic theory. Molecular dynamics simulations are used to investigate the processes of slip that may occur for the three different edge dislocation geometries and nudged elastic band calculations are used to establish a value for the Peierls barrier, showing the possible utility of the method in investigating both thermodynamic average behaviour and dynamic processes such as creep and plastic deformation.

Original languageEnglish
Article number175004
JournalJournal of Physics Condensed Matter
Issue number17
Publication statusPublished - 7 Apr 2010
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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