Dislocation core structures in Ni-based superalloys computed using a density functional theory based flexible boundary condition approach

Anne Marie Z. Tan, Christopher Woodward, Dallas R. Trinkle

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Nickel-based superalloys are widely used in applications requiring high strength and creep and fatigue resistance at elevated temperatures. Such structural properties are controlled by the glide and cross-slip of screw dislocations in the Ni matrix and Ni3Al precipitates. The strengthening mechanisms are determined in turn by screw dislocation core structures that are difficult to image with weak-beam transmission electron microscopy. Core structures of two primary superalloy deformation modes, 1/2(110)Ni screw and (110) Ni3Al screw superdislocation, are predicted using density functional theory with flexible boundary conditions.

Original languageEnglish (US)
Article number033609
JournalPhysical Review Materials
Issue number3
StatePublished - Mar 28 2019


ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

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