A density functional theory study on the deformation behaviors of Fe-Si-B metallic glasses

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Density functional theory has been employed to investigate the deformation behaviors of glassy Fe-Si-B model systems prepared by ab initio molecular dynamics. The atomistic deformation defects which are closely related to the local dilation volumes or excess volumes and unstable bonding have been systematically analyzed. It has been found that the icosahedral structures are relatively stable under shear deformation until fracture occurs. Plastic flow is indicated by interruption of percolating icosahedral structures, caused by unstable Fe-Si bonding of p-s hybridization in nature.
Original languageEnglish
Pages (from-to)10401-10409
Number of pages9
JournalInternational Journal of Molecular Sciences
Issue number8
Publication statusPublished - 1 Jan 2012


  • Defects in solids
  • Density functional theory
  • Metallic glasses
  • Molecular dynamics

ASJC Scopus subject areas

  • Spectroscopy
  • Inorganic Chemistry
  • Catalysis
  • Molecular Biology
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Medicine(all)

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