Deformation mechanisms of Inconel-718 at the nanoscale by molecular dynamics

Faiyad, Abrar; Munshi, Md Adnan Mahathir; Islam, Md Mahbubul; Saha, Sourav

doi:10.1039/d0cp06614a

Cited by 10 publications

(2 citation statements)

References 69 publications

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“…Then, the energy of the system was minimized using the conjugate gradient algorithm. To ensure appropriate temperature and zero pressure in all directions, we performed consecutive Nosé-Hoover-type thermostat (NVT) [72] and barostat (NPT) simulations for 0.5 ps each prior to applying the tensile stress.…”

Section: Molecular Model and Mds Simulationmentioning

confidence: 99%

An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites

et al. 2023

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There has been growing interest in polymer/carbon nanotube (CNT) composites due to an exceptional enhancement in mechanical, structural, thermal, and electronic properties resulting from a small percentage of CNTs. However, the performance of these composites is influenced by the type of polymer used. PMMA is a polymer of particular interest among many other polymers because of its biomaterial applications due to its biocompatibility, non-toxicity, and non-biodegradability. In this research, we utilized a reactive force field to conduct molecular dynamics simulations to investigate changes in the mechanical properties of single-walled carbon nanotube (SWCNT)-reinforced Poly (methyl methacrylate) (PMMA) matrix composites. To explore the potential of SWCNT-reinforced PMMA composites in these applications, we conducted simulations with varying CNT diameters (0.542–1.08 nm), CNT volume fractions (8.1–16.5%), and temperatures (100 K–700 K). We also analyzed the dependence of Young’s modulus and interaction energy with different CNT diameters, along with changes in fracture toughness with varying temperatures. Our findings suggest that incorporating a small amount of SWCNT into the PMMA polymer matrix could significantly enhance the mechanical properties of the resulting composite. It is also found that the double-walled carbon nanotube has roughly twice the tensile strength of SWCNT, while maintaining the same simulation cell dimensions.

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Section: Molecular Model and Mds Simulationmentioning

confidence: 99%

An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites

et al. 2023

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“…Inconel 718 is a precipitation-strengthened Ni-based alloy with high strength, good oxidation resistance, and excellent fatigue resistance [1]. It is suitable for manufacturing high-temperature and high-strength components such as aircraft engines, gas turbines, and solid rocket engines [2]. The alloy's high-temperature performance depends largely on hot working technology and microstructure control [3].…”

Section: Introductionmentioning

confidence: 99%

Simulation of δ-phase precipitation behavior in hot compression deformation of inconel 718 superalloy

Kong,

Jin,

Liu

et al. 2024

Mater. Res. Express

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A model for δ-phase precipitation in Inconel 718 superalloy during hot working, grounded in experimental data, was developed. A Cellular Automata (CA) simulation platform was designed to simulate the precipitation of second-phase particles in the alloy. The δ-phase precipitation behavior of Inconel 718 alloy during hot aging and hot compression was simulated. The results revealed that during hot aging, δ-phase initially precipitated on grain boundaries as particles and short rods, followed by the formation of long needle-like δ-phase with similar growth direction within grains. During hot compression deformation, flat needle-like δ-phase gradually dissolved and transformed into short rods and granular forms dispersed around grain boundaries as thermal deformation temperature increased. The simulation results for δ-phase content, morphology, and distribution were in good agreement with experimental results, demonstrating the model’s strong predictive potential for second-phase evolution.

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Molecular Dynamics Simulation of Superalloys: A Review

Motamedi,

Nikzad,

Nasri

2023

Arch Computat Methods Eng

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Deformation mechanisms of Inconel-718 at the nanoscale by molecular dynamics

Abstract: Ni-based super alloy Inconel-718 is ubiquitous in metal 3D printing where a high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density...

Cited by 10 publications

References 69 publications

An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites

An Atomistic Study of the Tensile Deformation of Carbon Nanotube–Polymethylmethacrylate Composites

Simulation of δ-phase precipitation behavior in hot compression deformation of inconel 718 superalloy

Molecular Dynamics Simulation of Superalloys: A Review

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