Atomic scale modeling of {110} twist grain boundaries in -iron: Structure and energy properties

J. B. Yang, Y. Nagai, M. Hasegawa, Yu N. Osetsky

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


Atomic scale modeling was used to study the structure and energy of {110} twist grain boundaries (TWGBs) with various coincidence-site-lattice misorientations in α-iron. The small angle {110} TWGB contains a hexagonal dislocation network of two sets of 1/2 〈111〉 and one set of 〈001〉 dislocation segments. The 〈001〉 segments are almost pure screw dislocations and the angle between the two 1/2111 segments varies from 83 to 109° for the rotation angle from 0.25 to 5.40°. This TWGB dislocation structure agrees well with an experimental observation that was not explained adequately so far. The large-angle TWGBs consist of periodic patterns rather than a dislocation network. The variation of the boundary energy with the rotation angle can be well fitted to the Read-Shockley equation in the low-angle range. An apparent cusp in the curve of the boundary energy against the rotation angle has been found and discussed.

Original languageEnglish
Pages (from-to)991-1000
Number of pages10
JournalPhilosophical Magazine
Issue number7-8
Publication statusPublished - 2010 Mar


  • Boundary energy
  • Dislocation theory
  • Grain boundary structure
  • Misfit dislocation

ASJC Scopus subject areas

  • Condensed Matter Physics


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