First-principle investigation of bismuth segregation at ∑5 (012) grain-boundaries in nickel

Lu Chen, Ping Peng, Hou Long Zhuang, Dian Wu Zhou

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


As an aid in establishing an understanding on the electronic level, the influence of bismuth on the cohesion of nickel ∑5 (012) grain boundary was determined using the plane wave pseudopotential (PWPP) method with the generalized gradient approximation. Based on the Rice-Wang model, the total energy calculations show that Bi behaves as an embrittler of the Ni grain-boundary, which predicts the experimentally known behavior. The total charge density, and difference charge density of the grain boundary also demonstrates that the Bi atom forms weaker bonds with neighboring Ni atoms in the grain boundary region. Total density of states (DOS) show that there exists significant covalent bonding for the grain boundary system with Bi segregated which help to embrittle the grain boundary and the change that Ni local d-DOS is narrowed due to segregation of Bi is also beneficial for the decohesion.

Original languageEnglish (US)
Pages (from-to)s813-s819
JournalTransactions of Nonferrous Metals Society of China (English Edition)
Issue numberSUPPL.
StatePublished - Jun 2006
Externally publishedYes


  • Grain boundary
  • Griffith work
  • Nickel
  • Segregation
  • Surface energy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Geotechnical Engineering and Engineering Geology
  • Metals and Alloys
  • Materials Chemistry


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