Effect of lattice distortion and nanovoids on the shock compression behavior of (Co-Cr-Cu-Fe-Ni) high entropy alloy

Singh, Sandeep Kumar; Parashar, Avinash

doi:10.1016/j.commatsci.2022.111402

Cited by 26 publications

(9 citation statements)

References 61 publications

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“…Hsu et al 109 have used full atomistic simulations to study the pH‐dependent molecular structure of glycol chitosan. MD‐based simulations are extensively used to study the molecular‐level structure of hydrogels 110–113 and now it has become the most valuable and essential tool for exploring atomic‐level details of various materials 114–120 . Recently, Milster et al 121 have investigated the effect of crosslinking on solute adsorption of PNIPAM hydrogel using all‐atom explicit water MD.…”

Section: Challenges and Solutions Associated With Polymer‐based Hydro...mentioning

confidence: 99%

“…Hydrogels are polymer chains. The interaction between these chains at the atomistic level can be easily captured using some of the commonly available interatomic potentials that are either reactive 142–144 or nonreactive 113–133,145–160,162,163 . Reactive force field (ReaxFF) 176 and reactive empirical bond order potential (AIREBO) 177 are reactive type force fields, while the optimized potential for liquid simulation (OPLS) 178 is a nonreactive force field.…”

Section: Atomistic Techniques To Study Hydrogelsmentioning

confidence: 99%

“…MDbased simulations are extensively used to study the molecular-level structure of hydrogels [110][111][112][113] and now it has become the most valuable and essential tool for exploring atomic-level details of various materials. [114][115][116][117][118][119][120] Recently, Milster et al 121 have investigated the effect of crosslinking on solute adsorption of PNIPAM hydrogel using all-atom explicit water MD. The crosslinking ratio is also responsible for the membrane's permeability of molecular solutes in polymer networks.…”

Section: Atomistic Simulation As An Alternative To Continuum and Expe...mentioning

confidence: 99%

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Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Kumar

Parashar

2023

WIREs Comput Mol Sci

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Hydrogel is a three-dimensional cross-linked hydrophilic network that can imbibe a large amount of water inside its structure (up to 99% of its dry weight). Due to their unique characteristics of biocompatibility and flexibility, it has found applications in diversified fields, including tissue engineering, drug delivery, biosensors, and agriculture. Even though hydrogels are widely used in the biomedical field, their lower mechanical strength still limits their application to its full potential. Hydrogels can be reinforced with organic, inorganic, and metal-based nanofillers to improve their mechanical strength. Due to improved computational power, computational-based techniques are emerging as a leading characterization technique for nanocomposites and hydrogels. In nanomaterials, atomistic description governs the mechanical strength and thermal behavior that realized atomistic level simulations as an appropriate approach to capture the deformation governing mechanism. Among atomistic simulations, the molecular dynamics (MD)-based approach is emerging as a prospective technique for simulating neat and nanocomposite-based hydrogels' mechanical and thermal behavior. The success and accuracy of MD simulation entirely depend on the force field. This review article will compile the force field employed by the research community to capture the atomistic interactions in different nanocomposite-based hydrogels. This article will comprehensively review the progress made in the atomistic approach to study neat and nanocomposite-based hydrogels' properties. The authors have enlightened the challenges and limitations associated with the atomistic modeling of hydrogels.

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Section: Challenges and Solutions Associated With Polymer‐based Hydro...mentioning

confidence: 99%

Section: Atomistic Techniques To Study Hydrogelsmentioning

confidence: 99%

Section: Atomistic Simulation As An Alternative To Continuum and Expe...mentioning

confidence: 99%

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Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Kumar

Parashar

2023

WIREs Comput Mol Sci

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“…Embedded atom method (EAM) [43] potential parameters developed by Farkas et al [44] were employed to describe the interaction between the atoms of ternary and quinary configurations. Various researchers have already validated this interatomic potential to precisely predict the structural properties of ternary and quinary multi-elemental alloys, also called random alloy [20][21][22][45][46][47][48][49][50][51][52][53][54].…”

Section: Modelling and Simulation Detailsmentioning

confidence: 99%

“…To capture properties (Pressure, temperature, density, etc) during non-equilibrium simulations in the simulation box, 1D binning was done. In this procedure, 40 bins were constructed in the shock direction, as explained in the referred article [20,22,54,56]. To detect and quantify dislocations, twin boundaries, and stacking faults in the deformed structures, adaptive common neighbor analysis (a-CNA) [57] in association with the dislocation extraction algorithm (DXA) [58,59] was used.…”

Section: Modelling and Simulation Detailsmentioning

confidence: 99%

Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys

Singh,

Parashar

2023

Phys. Scr.

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In this article, molecular dynamics simulations were performed to study the effect of irradiation damage on the tensile and shock compression behaviour of multi-elemental alloys (medium and high entropy alloys). These simulations were divided into three broad stages; in the first section, a displacement cascade was generated in the simulation box using primary knock-on atoms (PKA) with kinetic energy in the range of 0.25 to 2 keV. In the second stage, the same defected crystal was subjected to tensile loading to study the deformation mechanism of multi-elemental alloys containing these irradiation-induced defects. In the last stage, tensile loading was replaced by ultrashort shock pulse loading. Irradiation damage significantly alters the tensile strength of Fe-Ni-Co-Cr-Cu and Fe-Ni-Cr alloys. The primary deformation governing mechanism is the spatial distribution of stacking faults and partial dislocations during deformation. Lattice distortion reduces the tensile strength of multi-elemental alloys compared to A-atom configurations. In shock loading, the shock resistance capability of irradiated Fe-Ni-Co-Cr-Cu was better than Fe-Ni-Cr alloy. Lattice distortion in random multi-elemental alloys helps in mitigating the shock propagation.

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Reinforcing Potential of 2D Nanofiller in Polyethylene: A Molecular Dynamics Approach

Chaurasia

Singh

Parashar

2022

Forcefields for Atomistic-Scale Simulations: Materials and Applications

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Effect of lattice distortion and nanovoids on the shock compression behavior of (Co-Cr-Cu-Fe-Ni) high entropy alloy

Cited by 26 publications

References 61 publications

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys

Reinforcing Potential of 2D Nanofiller in Polyethylene: A Molecular Dynamics Approach

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