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

41 Citations (Scopus)

Abstract

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
Volume64
Issue number9
DOIs
Publication statusPublished - 1 May 2011
Externally publishedYes

Fingerprint

Vacancies
interstitials
Grain boundaries
grain boundaries
energy of formation
Atoms
atoms
Polycrystalline materials
Binding energy
Molecular dynamics
binding energy
molecular dynamics
Radiation
Computer simulation
radiation
simulation
interactions

Keywords

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies. / Tschopp, M. A.; Horstemeyer, M. F.; Gao, F.; Sun, X.; Khaleel, M.

In: Scripta Materialia, Vol. 64, No. 9, 01.05.2011, p. 908-911.

Research output: Contribution to journalArticle

Tschopp, M. A. ; Horstemeyer, M. F. ; Gao, F. ; Sun, X. ; Khaleel, M. / Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies. In: Scripta Materialia. 2011 ; Vol. 64, No. 9. pp. 908-911.
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