Atomistic phase field chemomechanical modeling of dislocation-solute-precipitate interaction in Ni–Al–Co

• Published in: Acta materialia Vol. 175; pp. 250 - 261
• Main Authors: Mianroodi, Jaber Rezaei, Shanthraj, Pratheek, Kontis, Paraskevas, Cormier, Jonathan, Gault, Baptiste, Svendsen, Bob, Raabe, Dierk
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.08.2019; Elsevier
• Subjects: Acoustics; Atomistic phase field chemomechanics; Automatic; Biomechanics; Chemical Sciences; Dislocation glide; Dislocation-solute interaction; Electric power; Electromagnetism; Engineering Sciences; Fluid mechanics; Material chemistry; Materials and structures in mechanics; Mathematical Physics; Mechanics; Ni-based superalloys; Physics; Polymers; Quantum Physics; Reactive fluid environment; Solute segregation; Thermics; Vibrations; Solute segregation; Ni-based superalloys; Dislocation glide; Atomistic phase field chemomechanics; Dislocation-solute interaction
• ISSN: 1359-6454; 1873-2453
• DOI: 10.1016/j.actamat.2019.06.008

Dislocation-precipitate interaction and solute segregation play important roles in controlling the mechanical behavior of Ni-based superalloys at high temperature. In particular, the increased mobility of solutes at high temperature leads to increased dislocation-solute interaction. For example, atom probe tomography (APT) results [1] for single crystal MC2 superalloy indicate significant segregation of solute elements such as Co and Cr to dislocations and stacking faults in γ′ precipitates. To gain further insight into solute segregation, dislocation-solute interaction, and its effect on the mechanical behavior in such Ni-superalloys, finite-deformation phase field chemomechanics [2] is applied in this work to develop a model for dislocation-solute-precipitate interaction in the two-phase γ-γ′ Ni-based superalloy model system Ni–Al–Co. Identification and quantification of this model is based in particular on the corresponding Ni–Al–Co embedded atom method (EAM) potential [3]. Simulation results imply both Cottrell- and Suzuki-type segregation of Co in γ and γ'. Significant segregation of Co to dislocation cores and faults in γ′ is also predicted, in agreement with APT results. Predicted as well is the drag of Co by γ dislocations entering and shearing γ'. Since solute elements such as Co generally prefer the γ phase, Co depletion in γ′ could be reversed by such dislocation drag. The resulting change in precipitate chemistry may in turn affect its stability and play a role in precipitate coarsening and rafting. [Display omitted]