The strengthening effects and mechanisms of alloying elements on interfaces for multiphase Ni-based superalloys: A first-principles study

Chen, Yinping; Hao, Yu; Chen, Yuying; Di, Hongshuang; Xu, Wei

doi:10.1016/j.jmrt.2023.02.119

Cited by 15 publications

(4 citation statements)

References 57 publications

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“…First-principles calculations have emerged as a prevalent tool for investigating the characteristics of phases and interfaces within nickel-based single-crystal superalloys. Through density-functional theory (DFT) simulations, thermodynamic parameters encompassing site preference, segregation tendencies, and separation energies of alloying elements can be derived, thereby facilitating an interpretation of the influence of alloying on thermodynamic stability [25][26][27]. The reliability of the DFT methodology has been corroborated through experimental investigations employing three-dimensional atom probe tomography, validating its accuracy and efficacy in modeling alloy behavior [28][29][30].…”

Section: Introductionmentioning

confidence: 94%

Possibility and stabilizing effect of Mo clusters in the Ni-based single-crystal superalloy

Du,

Jin,

Kang

et al. 2024

Commun. Theor. Phys.

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Nickel-based single-crystal superalloys are crucial materials for the preparation of aero-engine turbine blades. Many solute elements are added to superalloys for strengthening. However, the relationship between the clustering behavior of solute atoms and the properties of nickel-based single-crystal superalloys is still unclear. Herein, we conduct first-principles calculations on γ phases with Mo−Mo and Mo−Mo−Ru clusters to reveal the possibility and stabilizing mechanism of solute clusters. Introducing Mo lowers the total energy, binding energy, and formation energy of the γ phase due to the replacement of weak Ni−Ni interaction with strong Mo−Ni bonding. Note that the γ phase containing the Mo−Mo cluster is more stable than that containing Mo single atom, possibly owing to a wide affecting range. Ru atom added to γ phase can further boost system stability, and it tends to form a Mo−Mo−Ru cluster. The stabilizing impact of the Mo−Mo−Ru cluster is demonstrated to be the replacement of weak Ni−Mo interaction by the strong Ru−Mo interaction, which may be derived from the enhanced d-orbital hybridization.

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Section: Introductionmentioning

confidence: 94%

Possibility and stabilizing effect of Mo clusters in the Ni-based single-crystal superalloy

Du,

Jin,

Kang

et al. 2024

Commun. Theor. Phys.

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“…The outstanding high-temperature performance and creep resistance emanate from this unique two-phase organization of γ′ and γ phases. These organizational characteristics are principally governed by the chemical composition, preparation method, and heat treatment process of the superalloy [6][7][8][9]. Continuous composition optimization and adjustment have led to the continual improvement of the comprehensive mechanical properties of the superalloy.…”

Section: Introductionmentioning

confidence: 99%

Atomic behavior of nickel-based single crystal superalloy during heat treatment process based on molecular dynamics

Zheng,

Bian,

Chen

et al. 2024

Phys. Scr.

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The heat treatment process plays a pivotal role in enhancing the characteristics of nickel-based single crystal (NBSC) superalloys. Nevertheless, there exists a paucity of comprehensive investigations concerning the microstructural evolution of NBSC superalloys during heat treatment. This study employs a molecular dynamics simulation method to control the temperature of the NBSC superalloy precisely, aiming to unveil intricate details regarding microstructural evolution, temperature distribution patterns, mechanical properties, and other pertinent aspects during the cooling phase. Additionally, a comparative analysis of internal defect evolution under varying cooling rates is undertaken. The findings highlight the consistently heightened activity of atoms in the γ phase compared to those in the γ' phase. Notably, the stability disparity between these phases gradually diminishes as the temperature decreases during the cooling process. At elevated temperatures, the prevalence of amorphous phases and dislocations in the γ phase channel diminishes concomitantly with the temperature reduction. Strain distribution in the alloy primarily concentrates in the γ phase channel and the central cross position of the γ' phase. The temperature reduction correlates with a decline in the alloy model's strain. In the initial phase of strain reduction, stress fluctuation trends in the X, Y, and Z directions exhibit an initial increase followed by a gradual decrease. Furthermore, the atomic number of HCP defects and dislocation density exhibit distinct patterns of change contingent upon the cooling rates employed.

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“…During heat treatment, recrystallization processes occur along with the formation of double grain boundaries [16,17].…”

Section: Introductionmentioning

confidence: 99%

The Influence of Cyclic Thermal Shocks at High Temperatures on the Microstructure, Hardness and Thermal Diffusivity of the Rene 41 Alloy

Ungureanu Arva,

Negrea,

Galatanu

et al. 2024

Materials

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The precipitation-hardenable nickel-based superalloy Rene 41 exhibits remarkable mechanical characteristics and high corrosion resistance at high temperatures, properties that allow it to be used in high-end applications. This research paper presents findings on the influence of thermal shocks on its microstructure, hardness, and thermal diffusivity at temperatures between 700 and 1000 °C. Solar energy was used for cyclic thermal shock tests. The samples were characterized using microhardness measurements, optical microscopic analysis, scanning electron microscopy coupled with EDS elemental chemical analysis, X-ray diffraction, and flash thermal diffusivity measurements. Structural transformations and the variation of properties were observed with an increase in the number of shocks applied at the same temperature and with temperature variation for the same number of thermal shocks.

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The strengthening effects and mechanisms of alloying elements on interfaces for multiphase Ni-based superalloys: A first-principles study

Cited by 15 publications

References 57 publications

Possibility and stabilizing effect of Mo clusters in the Ni-based single-crystal superalloy

Possibility and stabilizing effect of Mo clusters in the Ni-based single-crystal superalloy

Atomic behavior of nickel-based single crystal superalloy during heat treatment process based on molecular dynamics

The Influence of Cyclic Thermal Shocks at High Temperatures on the Microstructure, Hardness and Thermal Diffusivity of the Rene 41 Alloy

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