Effect of Re on mechanical properties of single crystal Ni-based superalloys: Insights from first-principle and molecular dynamics

Wu, Ronghai; Yin, Qian; Wang, Jiapo; Mao, Qianzhu; Zhang, Xu; Zhou, Wen

doi:10.1016/j.jallcom.2021.158643

Cited by 35 publications

(5 citation statements)

References 26 publications

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“…However, this can be achieved by using the molecular dynamics (MD) method, a powerful and reliable approach (especially when combined with the EAM potentials) to solve the above problem and to predict the superalloy properties. [4,13,29,[34][35][36][37][38][39] Re, Ru, and Co dopants predominantly accumulated in the γ phase, while W was observed in both γ and γ phases. [40,41] Therefore, this work focused on building a model with random substitution of Ni by 1 and 3 at.% of X (X = Re, Ru, Co or W) in the γ matrix.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of dopant effects on lattice trapping of cracks in Ni matrix*

Liu¹

2021

Chinese Phys. B

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Molecular dynamic analysis was performed on pure and doped (by Re, Ru, Co or W) Ni at 300 K using the embedded-atom-method (EAM) potentials to understand the crack formation of the doped Ni matrix in the (010)[001] orientation. When Ni was doped with Re, Ru, and W, the matrix demonstrated increased lattice trapping limits and, as a result, improved the mechanical properties. Consequently, this prevented the bond breakage at the crack tips and promoted crack healing. The average atomic and surface energy values increased when Re, Ru, and W were added. Analysis of these energy increase helpedus to understand the influence these elements had on the lattice trapping limits. The fracture strength of the Ni matrixat 300 K increased because of the formation of the stronger Ni–Re, Ni–Ru, and Ni–W bonds. At the same time, doping the Ni matrix with Co did not demonstrate any strengthening effects because of the formation of Co–Ni bonds, which are weaker than the Ni–Ni bonds. Out of all dopants tested in this work, Ni doping with W showed the best results.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of dopant effects on lattice trapping of cracks in Ni matrix*

Liu¹

2021

Chinese Phys. B

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“…On the other hand, thanks to the rapid improvement of computer technology in recent decades, atomic simulation methods have been widely used to explore the performance of Ni-based superalloys, for instance, first-principles, molecular dynamics (MD), Monte Carlo (MC), phase field crystal (PFC), and machine learning [ 17 , 18 , 19 , 20 , 21 ]. In these methods, MD simulation can provide an accurate representation of the demonstration of material deformation at the nanoscale.…”

Section: Introductionmentioning

confidence: 99%

Effect of Void Defects on the Indentation Behavior of Ni/Ni3Al Crystal

Yang

Sun

2023

Nanomaterials

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Inconel 718 (IN 718) superalloys are widely used as engineering materials owing to their superior mechanical performance. And voids are unavoidable defects in IN 718 superalloy preparation, which dramatically affect the mechanical properties of IN 718 superalloys. In this work, the effects of void radius, distance from the top of the void to the substrate surface, and substrate temperature on the mechanical properties of the Ni/Ni3Al crystal are systematically investigated. It is shown that voids affect the formation of stair-rod dislocations and Shockley dislocations in the substrate, which in turn determines the mechanical properties. Thus, with the increase in void radius, Young’s modulus and hardness gradually decrease. With the increase in void distance, Young’s modulus and hardness increase and finally tend to be stable. In addition, the increase in substrate temperature leads to the interphase boundary becoming irregular and increases the defects in the γ and γ″ phases. As a result, Young’s modulus and hardness of the substrate decrease. This work aims to provide a guideline for investigating the indentation properties of Ni-based superalloys using MD.

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“…Since the ordering and clustering processes in Ni-based alloys occur for a very short time during precipitation [5], it is not enough to obtain effective information only from experiments using methods such as transmission electron microscopy (TEM) and powder X-ray diffraction (XRD) [6]. Multi-scale simulation methods have been widely used to study the microstructures and mechanical behaviors of superalloys [7][8][9]. Mesoscale phase-field simulations are useful for describing the co-evolution of massive-phase microstructures and dislocations, while molecular dynamics and microscopic phase-field methods are useful for studying mechanisms which require individual-atom resolution.…”

Section: Introductionmentioning

confidence: 99%

Microscopic Phase-Field Simulation of γ′ Precipitation in Ni-Based Binary Alloys Coupled with CALPHAD Method

et al. 2022

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In the present work, the first (1st) and second (2nd) nearest-neighbor interaction energies are calculated by coupling the microscopic phase-field kinetic model with the calculation of phase diagrams (CALPHAD) method. The morphological evolution of the γ′ precipitate and the variation of its atomic ordering parameter for Ni–X (X = Al, Fe, Mn, Pt, or Si) alloys during aging are studied. The simulation results predict different occupation preferences for solute and solvent atoms in the γ′ phase, i.e., solute atoms are inclined to occupy the corner sites and solvent atoms tend to occupy the face sites. In order to understand the precipitation process of the γ′ phase systematically, the ordering and clustering behaviors of solute atoms are analyzed.

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Effect of Re on mechanical properties of single crystal Ni-based superalloys: Insights from first-principle and molecular dynamics

Cited by 35 publications

References 26 publications

Molecular dynamics simulations of dopant effects on lattice trapping of cracks in Ni matrix*

Molecular dynamics simulations of dopant effects on lattice trapping of cracks in Ni matrix*

Effect of Void Defects on the Indentation Behavior of Ni/Ni3Al Crystal

Microscopic Phase-Field Simulation of γ′ Precipitation in Ni-Based Binary Alloys Coupled with CALPHAD Method

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