Segregation of alloying elements to planar faults in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:mi>γ</mml:mi><mml:mo>'</mml:mo></mml:mrow></mml:math>-Ni3Al

Rao, You; Smith, Timothy M.; Mills, Michael J.; Ghazisaeidi, Maryam

doi:10.1016/j.actamat.2018.01.055

Cited by 86 publications

(31 citation statements)

References 39 publications

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“…Additionally, only atomic relaxation was permitted, whereas the simulations in this work also relaxed the [111] cell vector, perpendicular to the fault plane. This is also the case with the fault energy values obtained by Rao et al [72]. The APB and CSF energies are within 10%, while the SISF energy of 37 mJ/m −2 differs by 50% and is closer to the value obtained by Vamsi and Karthikeyan.…”

Section: γ -Phase Calculationssupporting

confidence: 90%

“…The APB and CSF energies are within 10%, while the SISF energy of 37 mJ/m −2 differs by 50% and is closer to the value obtained by Vamsi and Karthikeyan. Raoet al [72] used a 12-layer 192 atom supercell, the tilted cell method for creating faults and took into account spin-polarisation. Thus, electron spin appears to affect SISF energy in Ni 3 Al more than the other higher-energy faults ABP and CSF.…”

Section: γ -Phase Calculationsmentioning

confidence: 99%

“…A recent DFT study by Rao et al [72] has investigated the segregation of alloying elements to planar faults in Ni 3 Al. A range of planar faults was created using these cells, including SISF, APB and CSF.…”

Section: Dft Vs Experimental Observationsmentioning

confidence: 99%

“…Calculations were performed at the Imperial College Research Computing Service, doi:10.14469/hpc/2232. Tables 2,(1−3 [74] 560 [13] 120 [13] -95 [13] Co 3 Ti 3.575 245 367 239 3.601 [73] 3.572 [75] 208 [75] Co [75] 1190 [13] 658 [13] -132 [13] [73] 223 [47] 172 [47] 79 [47] 3.572 (E) [77] 187 [72] 172 [72] 37 [72] Ni…”

Section: Acknowledgementsmentioning

confidence: 99%

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Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

et al. 2020

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Generalised stacking fault energy surfaces (Γ-surfaces) are calculated for CoAl -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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Section: γ -Phase Calculationssupporting

confidence: 90%

Section: γ -Phase Calculationsmentioning

confidence: 99%

Section: Dft Vs Experimental Observationsmentioning

confidence: 99%

Section: Acknowledgementsmentioning

confidence: 99%

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Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

et al. 2020

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“…To further improve the alloy strength, solute elements such as Wolfram (W), Rhenium (Re), Cobalt (Co), and Chromium (Cr) are often added. Although their addition is in principle aimed at alloy strengthening, solute segregation to defects such as dislocations and stacking faults may lead to precipitate dissolution, enhanced directional coarsening (“rafting”), and degradation of mechanical properties. This application example briefly showcases results of a recently developed model for solute segregation to defects and faults in metallic alloys and its application to Ni‐based superalloys.…”

Section: Multiphysics At and Below The Grain Scalementioning

confidence: 99%

Solving Material Mechanics and Multiphysics Problems of Metals with Complex Microstructures Using DAMASK—The Düsseldorf Advanced Material Simulation Kit

et al. 2020

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Predicting process–structure and structure–property relationships are the key tasks in materials science and engineering. Central to both research directions is the internal material structure. In the case of metallic materials for structural applications, this internal structure, the microstructure, is the collective ensemble of all equilibrium and nonequilibrium lattice imperfections. Continuum models to derive process–structure and structure–property relationships are based on two ingredients: 1) quantitative state variables that capture the essential features of the material's state and 2) kinetic equations for the state that describe its evolution under load. Successful models, that is, models that are of practical use, depend on state variables and corresponding evolution laws that are sufficiently representative for the microstructure and that are able to describe the phenomena of interest. The development of software tools capable to integrate these different aspects to get a holistic view of process–structure–property relationships requires joint efforts from specialists in different disciplines and a long‐term perspective. The Düsseldorf Advanced Material Simulation Kit (DAMASK) is such a tool. In this overview article published on the occasion of Advanced Engineering Materials' 20th anniversary, some representative application examples which demonstrate how DAMASK can be used to study metallic microstructures at different length scales are presented.

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The Atomic Atmosphere at the Antiphase Domain Boundary in Ni₃Al: A Phase‐Field Study

Wang,

Ma,

et al. 2024

Adv Eng Mater

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The atomic atmosphere and formation mechanism of the antiphase domain boundary (APB) may depend on the environmental variables of the phase transformation for the L12‐structural Ni3Al phase, which is the first important precipitate phase for Ni‐based superalloys. In this study, a discrete phase field method was used to reproduce the complete formation process of an APB without preset restrictions. Numerical calculations were performed to classify the atomic atmosphere, and its formation mechanism was revealed by calculating and analyzing the functional properties of the driving force. The formation process showed that four types of antiphase domains survived to form the APB. The numerical calculation results demonstrate that the atomic atmosphere has the same temperature dependence for hypo‐stoichiometric, stoichiometric, and hyper‐stoichiometric systems. However, Al plays two opposite roles in influencing the atomic atmosphere according to the changes in the alloy system. The positive and negative values of the driving force determine whether the atomic atmosphere is segregated or depleted, and the magnitude of the absolute value determines the atomic atmosphere level. This atomic‐scale study of nano‐scale ordered domain boundaries can provide theoretical information for further understanding of these and similar interfaces in ordered precipitation‐strengthened phases.This article is protected by copyright. All rights reserved.

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Segregation of alloying elements to planar faults in γ'-Ni3Al

Cited by 86 publications

References 39 publications

Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

Solving Material Mechanics and Multiphysics Problems of Metals with Complex Microstructures Using DAMASK—The Düsseldorf Advanced Material Simulation Kit

The Atomic Atmosphere at the Antiphase Domain Boundary in Ni₃Al: A Phase‐Field Study

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Segregation of alloying elements to planar faults in γ'-Ni3Al

Cited by 86 publications

References 39 publications

Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

Generalised stacking fault energy of Ni-Al and Co-Al-W superalloys: Density-functional theory calculations

Solving Material Mechanics and Multiphysics Problems of Metals with Complex Microstructures Using DAMASK—The Düsseldorf Advanced Material Simulation Kit

The Atomic Atmosphere at the Antiphase Domain Boundary in Ni3Al: A Phase‐Field Study

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The Atomic Atmosphere at the Antiphase Domain Boundary in Ni₃Al: A Phase‐Field Study