Molecular Dynamics simulation based investigation of possible enhancement in strength and ductility of nanocrystalline aluminum by CNT reinforcement

Pal, Snehanshu; Babu, Pokula Narendra; Gargeya, B.S.K.; Becquart, Charlotte

doi:10.1016/j.matchemphys.2019.122593

Cited by 34 publications

(4 citation statements)

References 62 publications

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“…11(a)), because the dislocation annihilation rate is more than the dislocation generation rate at high temperature. It is in agreement with the literature findings [62]. The corresponding dislocation density vs. strain plots is shown in Fig.…”

Section: Creep Ratcheting Testssupporting

confidence: 92%

Molecular dynamics simulation-based study of creep–ratcheting behavior of nanocrystalline aluminum

2020

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In the present study, molecular dynamics simulations have been performed to investigate the creep-ratcheting deformation behavior of nanocrystalline aluminum (NC Al) having an average grain size of ~8 nm. The influence of deformation temperature on creep-ratcheting behavior has been studied and associated with underlying mechanisms based on the structural evolution of the material identified. The vacancy concentrations, strains and dislocation densities have been evaluated at the end of each stage of creep-ratcheting process for two ratcheting stress ratios and three different temperatures. In the mean time, the microstructural and defect evolution has been investigated. Accumulation of creep-ratcheting strain is found to increase with the deformation temperature in the range of temperature investigated: 10 K -467 K. Cyclic hardening dominates in the initial stages of creep-ratcheting, whereas cyclic softening dominates in the final stages at a higher temperature. The creep-ratcheting plots exhibit a primary and steady state regions at room temperature (300 K).In addition, a tertiary region is also perceived at high temperature (467 K). The NC Al specimen is also found to be damaged earlier at a higher temperature (i.e., 467 K) than at 10 K and 300 K. The highest dislocation density is attained for room temperature creep-ratcheting deformation. Finally, it is seen from the dislocation analysis that the Shockley partial and full dislocations are the driving dislocations for the creep-ratcheting deformation process.

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Section: Creep Ratcheting Testssupporting

confidence: 92%

Molecular dynamics simulation-based study of creep–ratcheting behavior of nanocrystalline aluminum

2020

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“…The inter-atomic interactions of metallic alloying elements (Al-Co-Cr-Fe-Ni) in HEA are defined by utilizing an embedded-atom-method (EAM) potential function developed by Farkas and Caro [56]. This EAM potential is widely utilized to characterize the mechanical behaviour of AlCoCrFeNi HEAs in the MD environment [57][58][59]. The mathematical expression of the EAM potential function is presented in equation ( 2), wherein total energy E EAM is defined as…”

Section: Methodsmentioning

confidence: 99%

Enhancing mechanical performance of Al_0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis

Barman,

Gupta,

Dey

2024

Modelling Simul. Mater. Sci. Eng.

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The present study comprehensively elucidates the nanoindentation response of graphene-coated Al0.3CoCrFeNi high-entropy alloy (HEA), by investigating the underlying mechanism of dislocation nucleation and propagation on the atomic level. In this regard, a series of molecular dynamics (MD) simulation of nano-indentation is performed over various configurations of pristine and graphene coated Al0.3CoCrFeNi HEA substrates. To begin with, the MD simulation-derived Young's modulus (158.74 GPa) and hardness (13.75 GPa) of the Al0.3CoCrFeNi HEA is validated against the existing literature to establish the credibility of the utilized simulation method. The post-indentation deformation mechanism of pristine Al0.3CoCrFeNi HEA is further investigated by varying substrate size, indenter size, and indentation rate, and the materials behaviour is evaluated based on functional responses such as Young's modulus, hardness, and dislocation density, etc. In the following stage, graphene coated Al0.3CoCrFeNi HEA is nano-indented, resulting in much greater indentation forces compared to pure HEA substrates, indicating higher surface hardness (two-fold increase when compared to pristine HEA). The underlying deformation mechanism demonstrated that inducing graphene coating results in increased dislocation density and a more extensive, entangled dislocation network within the HEA substrate, which leads to strain-hardening. The combination of increased hardness, enhanced strain hardening, and prevention of pile-up effects suggests that Gr-coated HEA substrates have the potential to serve as surface-strengthening materials. The scientific contribution of this study involves extensively unveiling the deformation mechanism of graphene coated Al0.3CoCrFeNi HEA substrate on the atomic scale, which will pave the way for a bottom-up approach to developing graphene coated engineered surfaces.

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“…The incorporation of CNTs into these materials enhances composite strength, stiffness, toughness, wear resistance, electrical conductivity, thermal conductivity, and heat dissipation. As a result, CNTs reinforced composites find application across a broad spectrum of industries, including aerospace, automotive, energy, and mechanical engineering [1][2][3][4]. The concept of functionally graded distribution of CNTs (FG-CNTs) reinforced composites using molecular dynamics and the rule of mixture for nonlinear bending analysis was initially introduced in a pioneering study by Shen [5].…”

Section: Introductionmentioning

confidence: 99%

Static Buckling and Free Vibration Analysis of Aligned CNTs Reinforced Composite Plates

Dinh Nguyen,

Ha,

Manh Tuan

2023

MaP

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This work introduces an analysis of the nonlinear buckling and free vibration behavior of polymer plates reinforced with aligned carbon nanotubes using Reddy's third-order shear deformation plate theory and incorporating Theodore von Kármán's geometric nonlinearity. The polymer plates were enhanced with single-walled carbon nanotubes assumed to exhibit either uniform distribution or functionally graded distribution across the thickness. The equations of motion were established through Hamilton’s principle and then solved by the Galerkin method and Airy’s stress function for the composite plates with fully simply supported edges. The investigation focused on assessing the effects of carbon nanotube distribution, volume fraction, and geometrical parameters on the buckling load and fundamental frequency parameters of composite plates through numerical results.

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Molecular Dynamics simulation based investigation of possible enhancement in strength and ductility of nanocrystalline aluminum by CNT reinforcement

Cited by 34 publications

References 62 publications

Molecular dynamics simulation-based study of creep–ratcheting behavior of nanocrystalline aluminum

Molecular dynamics simulation-based study of creep–ratcheting behavior of nanocrystalline aluminum

Enhancing mechanical performance of Al_0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis

Static Buckling and Free Vibration Analysis of Aligned CNTs Reinforced Composite Plates

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Molecular Dynamics simulation based investigation of possible enhancement in strength and ductility of nanocrystalline aluminum by CNT reinforcement

Cited by 34 publications

References 62 publications

Molecular dynamics simulation-based study of creep–ratcheting behavior of nanocrystalline aluminum

Molecular dynamics simulation-based study of creep–ratcheting behavior of nanocrystalline aluminum

Enhancing mechanical performance of Al0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis

Static Buckling and Free Vibration Analysis of Aligned CNTs Reinforced Composite Plates

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Enhancing mechanical performance of Al_0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis