Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys

density-functional theory calculations

H. Hasan, P. Mlkvik, P.D. Haynes, V.A. Vorontsov

Research output: Contribution to journalArticle

Abstract

Generalised stacking fault energy surfaces (Γ-surfaces) are calculated for Co-Al-W-based and Ni-Al-based superalloys from first-principles calculations. A Special Quasi-random Structure is employed in the calculation of the ternary compound, Co 3(Al,W). Phase field simulations are used to compare dislocation cores present in Co-based and Ni-based superalloys. The higher planar fault energies of the Co-based system lead to a more constricted dislocation which can have implications on both the bowing of dislocations as well as cross-slip. Additionally, planar fault energies of various L1 2 compounds are compared to explain observed segregation pathways in both types of superalloy. Both the planar fault energies and the segregation pathways are discussed within the context of strengthening mechanisms in superalloys.

Original languageEnglish
Article number100555
Number of pages13
JournalMaterialia
Volume9
Early online date5 Dec 2019
DOIs
Publication statusE-pub ahead of print - 5 Dec 2019

Fingerprint

Stacking faults
Superalloys
Density functional theory
Bending (forming)
Strengthening (metal)
Interfacial energy

Keywords

  • superalloys
  • density functional theory
  • stacking fault energy
  • phase field simulation
  • dislocations

Cite this

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title = "Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: density-functional theory calculations",
abstract = "Generalised stacking fault energy surfaces (Γ-surfaces) are calculated for Co-Al-W-based and Ni-Al-based superalloys from first-principles calculations. A Special Quasi-random Structure is employed in the calculation of the ternary compound, Co 3(Al,W). Phase field simulations are used to compare dislocation cores present in Co-based and Ni-based superalloys. The higher planar fault energies of the Co-based system lead to a more constricted dislocation which can have implications on both the bowing of dislocations as well as cross-slip. Additionally, planar fault energies of various L1 2 compounds are compared to explain observed segregation pathways in both types of superalloy. Both the planar fault energies and the segregation pathways are discussed within the context of strengthening mechanisms in superalloys.",
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Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys : density-functional theory calculations. / Hasan, H.; Mlkvik, P.; Haynes, P.D.; Vorontsov, V.A.

In: Materialia, Vol. 9, 100555, 31.03.2020.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys

T2 - density-functional theory calculations

AU - Hasan, H.

AU - Mlkvik, P.

AU - Haynes, P.D.

AU - Vorontsov, V.A.

PY - 2019/12/5

Y1 - 2019/12/5

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AB - Generalised stacking fault energy surfaces (Γ-surfaces) are calculated for Co-Al-W-based and Ni-Al-based superalloys from first-principles calculations. A Special Quasi-random Structure is employed in the calculation of the ternary compound, Co 3(Al,W). Phase field simulations are used to compare dislocation cores present in Co-based and Ni-based superalloys. The higher planar fault energies of the Co-based system lead to a more constricted dislocation which can have implications on both the bowing of dislocations as well as cross-slip. Additionally, planar fault energies of various L1 2 compounds are compared to explain observed segregation pathways in both types of superalloy. Both the planar fault energies and the segregation pathways are discussed within the context of strengthening mechanisms in superalloys.

KW - superalloys

KW - density functional theory

KW - stacking fault energy

KW - phase field simulation

KW - dislocations

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