Atomistic Simulations of Compression Tests on γ-Precipitate Containing Ni3Al Nanocubes

Houllé, Frédéric; Walsh, Flynn; Prakash, Aruna; Bitzek, Erik

doi:10.1007/s11661-018-4706-0

Cited by 13 publications

(6 citation statements)

References 48 publications

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“…In this study, the simulation of the exposed surface with different secondary orientations can find that there is dislocation network embedded in the γ' precipitate phase, which is closely resembled with the experimental observations [42,43], so the change of model size did not change the morphology of dislocation [44,45]. Besides, because of the small time scale of MD simulation, the strain rate was also much faster than the experimental test situation [46][47][48]. Instead of the quantitative research of absolute value, many studies have conducted qualitative research on the deformation mechanism and mechanical behavior of materials from the atomic scale.…”

Section: Evolution Of Dislocations During Stretchingsupporting

confidence: 76%

Modeling of the Effect of Secondary Orientation on the Micro Deformation Behavior of Ni-Based Single Crystal Superalloys

Wei

Song

Zhang

et al. 2022

Metals

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In this paper, a supercell modeling of secondary orientation was established using 90 cubic mosaic units made up of γ’ phase embedded in γ matrix, in accordance with an actual structure of Ni-based single crystal superalloys (NSCS). The effects of secondary orientation on the deformation behavior and microstructure evolution of NSCS under uniaxial tensile were studied by a three-dimensional molecular dynamics (MD) simulation. Simulation results showed that secondary orientation had a significant effect on mechanical properties of NSCS, that is, a big fluctuation was found in tensile strength which dropped down almost 50% from a peak (corresponding to the secondary orientations of 18° and 45°) to a trough (those of 34° and 63°). Mechanisms of secondary orientation affecting the deformation behavior were further discussed systematically. The deformation of NSCS under uniaxial tensile was a process tending towards amorphization of microstructure, together with the dislocation formation, merging and break-up. On a micro viewpoint, this work for us will be useful to apprehend the tensile deformation conduct of NSCS.

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Section: Evolution Of Dislocations During Stretchingsupporting

confidence: 76%

Modeling of the Effect of Secondary Orientation on the Micro Deformation Behavior of Ni-Based Single Crystal Superalloys

Wei

Song

Zhang

et al. 2022

Metals

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“…Although not directly related to the study of superalloys under typical application conditions, recent experimental 128,129 and MD simulation [130][131][132] studies on individual γ nanocubes under compression allowed to investigate the deformation behavior of the pure γ phase. These defect-free cubes deform by the nucleation of Shockley partial dislocations, leaving behind complex stacking-faults that can at larger strains transform into a pseudotwin structure 130 .…”

Section: A Deformation Of Individual Precipitatesmentioning

confidence: 99%

“…The detailed deformation mechanisms, however, depend critically on the used potentials 131 , showing the importance of performing well-controlled experiments to validate interatomic potentials. Combining such well-defined experimental or simulation studies on the individual phases, as well as on the γ/γ microstructure can help elucidate the influence of constraints and misfit stresses on the mechanical performance of single-crystalline superalloys 132 .…”

Section: A Deformation Of Individual Precipitatesmentioning

confidence: 99%

Atomic-scale modeling of superalloys

Hammerschmidt,

Rogal,

Bitzek

et al. 2021

Preprint

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Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter larger-scale simulations of alloy performance and often may be compared directly to experimental characterization. In this chapter we give an overview of atomistic modeling and simulation for Ni-base superalloys. We cover descriptions of the interatomic interaction from quantum-mechanical simulations with a small number of atoms to multi-millionatom simulations with classical interatomic potentials. Methods to determine structural stability for different chemical compositions, thermodynamic and kinetic properties of typical defects in superalloys, and relations to mechanical deformation are discussed. Connections to other modeling techniques are outlined.

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“…Small-scale, high-rate testing would also allow for the selective characterization of coatings and individual material phases, which are too small for the reference macroscopic methods (split Hopkinson pressure bar [1,2,3], Taylor cylinder impact [4], and pressure-shear plate impact [5]). From a scientific point of view, small-scale measurements could also be used to experimentally validate atomistic simulations since they are inherently restricted to small volumes and high strain rates [6,7,8].…”

Section: Introductionmentioning

confidence: 99%