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 Trinkle

Research output: Contribution to journalArticle

Abstract

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
Volume3
Issue number3
DOIs
StatePublished - Mar 28 2019

Fingerprint

Screw dislocations
screw dislocations
heat resistant alloys
screws
Superalloys
Density functional theory
Boundary conditions
boundary conditions
density functional theory
creep strength
Creep resistance
high strength
Nickel
Structural properties
Precipitates
precipitates
slip
nickel
Fatigue of materials
Transmission electron microscopy

ASJC Scopus subject areas

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

Cite this

Dislocation core structures in Ni-based superalloys computed using a density functional theory based flexible boundary condition approach. / Tan, Anne Marie Z.; Woodward, Christopher; Trinkle, Dallas.

In: Physical Review Materials, Vol. 3, No. 3, 033609, 28.03.2019.

Research output: Contribution to journalArticle

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