Effect of symmetrical and asymmetrical tilt grain boundaries on the tensile deformation of zirconium bicrystals: a MD-based study

Singh, Divya; Parashar, Avinash; Kedharnath, A.; Kapoor, R.; Sarkar, A.

doi:10.1007/s10853-018-3032-7

Cited by 26 publications

(7 citation statements)

References 29 publications

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“…Thus, it can be concluded that the primary mode of deformation in bicrystalline Zr-Nb alloy containing misorientation angle of 13.2° was twinning. Similar kinds of twinned structures have been observed in a previous work on hcp Zr by Divya et al [31], Divya and Avinash [32] and Bertolino et al [33]. The lack of active slip system in lower misorientation angle (13.2°) can be attributed to twinning as primary mode of deformation in Zr-Nb bicrystal.…”

Section: Effect Of Grain Boundary and Alloying Percentage On Crack Ti...supporting

confidence: 83%

“…All grain boundary configu rations were formed along [0 0 0 1] as the tilt axis. Detailed steps involved in the generation of STGB were reported in our previous work [30,31]. Single phase substitutional Zr-Nb alloy was formed up to 0.7% Nb, whereas any further addi tion of Nb, precipitates at the GB and forms (αZr + βNb) two phase alloy, which was in congruence with the experimentally observed alloy structure [24,25].…”

Section: Simulation Detailssupporting

confidence: 81%

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Atomistic simulations to study the effect of Nb precipitate on fracture properties of bi-crystalline Zr

Singh¹,

Parashar²

2019

J. Phys. D: Appl. Phys.

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In this article, molecular dynamics based simulations were carried out to study the effect of Nb in conjunction with grain boundary configurations on the fracture behaviour of bi-crystalline zirconium–niobium alloy (Zr–Nb). A separate set of simulations were performed with a varying percentage of Nb to study its effect on fracture behaviour of Zr–Nb alloy. Simulations were carried out with the crack orientation either perpendicular or parallel to the grain boundary plane. The distance of the crack tip from the grain boundary (GB) plane and percentage of Nb significantly affects the fracture behaviour of alloy. It was concluded from the atomistic simulations that the GB plane in vicinity of the crack tip helps in mitigating the stresses experienced at the tip; whereas the crack tip experienced higher level of stresses when at a distance from the GB plane. Higher angle grain boundaries generate a higher shielding effect at the crack tip as compared to bi-crystals containing lower angle GBs. So far, Zr–Nb alloys are developed with a range of Nb constituent ranging from 0.5% to 5%, results of this article will help in optimising the percentage of Nb in Zr–Nb alloy with desired structural strength.

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Section: Effect Of Grain Boundary and Alloying Percentage On Crack Ti...supporting

confidence: 83%

Section: Simulation Detailssupporting

confidence: 81%

Atomistic simulations to study the effect of Nb precipitate on fracture properties of bi-crystalline Zr

Singh¹,

Parashar²

2019

J. Phys. D: Appl. Phys.

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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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Effect of Tungsten Addition on Shock Loading Behavior in Ta–W System: A Molecular Dynamics Study

Kedharnath

Kapoor

Sarkar

2022

Lecture Notes in Mechanical Engineering

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Effect of symmetrical and asymmetrical tilt grain boundaries on the tensile deformation of zirconium bicrystals: a MD-based study

Cited by 26 publications

References 29 publications

Atomistic simulations to study the effect of Nb precipitate on fracture properties of bi-crystalline Zr

Atomistic simulations to study the effect of Nb precipitate on fracture properties of bi-crystalline Zr

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Effect of Tungsten Addition on Shock Loading Behavior in Ta–W System: A Molecular Dynamics Study

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