Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

M. A. Tschopp, M. F. Horstemeyer, F. Gao, X. Sun, M. Khaleel

Research output: Contribution to journalArticle

44 Citations (Scopus)


Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation of formation energies within the boundary is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies.

Original languageEnglish
Pages (from-to)908-911
Number of pages4
JournalScripta Materialia
Issue number9
Publication statusPublished - 1 May 2011
Externally publishedYes



  • Grain boundary
  • Interstitial
  • Molecular dynamics
  • Radiation damage
  • Vacancy

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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