Mechanical Properties of Single-walled Carbon Nanotubes Simulated with AIREBO Force-Field

Białoskórski, Michał

doi:10.12921/cmst.2012.18.02.67-77

Cited by 8 publications

(5 citation statements)

References 6 publications

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“…More details can be found in the work of Stuart et al [25]. The elastic moduli of CNTs obtained with the AIREBO potential was 0.77-0.97 TPa, depending on the chirality [26], and these are in reasonable agreement with the experimental measurements of 0.9-1.7 TPa [27]. For Al-C interactions, the non-bonded LJ potential was applied using the equation below:…”

Section: Interatomic Potentialsupporting

confidence: 63%

Atomistic behavior of nanoporous carbon nanotube-aluminum composite under compressive loading

Suk

2020

Mater. Res. Express

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Metal matrix nanocomposites have been actively studied to discover the characteristics of a new class of materials. In the present study, metal matrix nanocomposites are investigated using molecular dynamics simulations of the compressive behavior of nanoporous carbon nanotube (CNT)aluminum (Al) composites that have a density of approximately 77% to that of pure Al. The weightreduced nanocomposites exhibited an enhanced Young's modulus of 138%, and a compressive strength degraded by 13% compared with pure Al. Through stress decomposition into CNT and Al constituents, it was observed that the Young's modulus was enhanced due to the high stiffness of the CNTs; further, the reduced strength was primarily due to the early failure strain. The effects of CNT volume fractions and sizes are further analyzed using the rule of mixture, which is modified by the interphase area definition. In addition, the atomistic details of the structure and stress revealed a buckling behavior in the CNT as well as a massive slip behavior in the Al matrix during plastic deformation. The results presented in this study will have implications in the design and development of metal matrix nanocomposites for applications in high-performance lightweight materials.

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Section: Interatomic Potentialsupporting

confidence: 63%

Atomistic behavior of nanoporous carbon nanotube-aluminum composite under compressive loading

Suk

2020

Mater. Res. Express

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“…It represents a good compromise between computational cost and quality results. [ 66–68 ] Unlike previous works that used periodic boundary conditions, [ 5,39 ] all simulations were carried out using a finite box to mimic the loading conditions on the testing of the 3D‐printed macroscopic structures. The box was large enough to contain all the atoms, to avoid spurious replica interactions, and to avoid the suppression of lateral deformations.…”

Section: Methodsmentioning

confidence: 99%

Mechanical properties of 3D printed macroscopic models of schwarzites

et al. 2021

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Additive manufacturing allows to produce parts with complex geometries is an essential tool in materials science. Schwarzites is a class of carbon allotropes with interesting mechanical properties. However, most of the schwarzite studies are theoretical until now because the synthesis of large schwarzite fragments remains elusive. In this work, we have carried out molecular dynamics simulations, and extensive experimental tests of 3D printed schwarzites to study their mechanical behavior. Our results show that this behavior does not strongly depend on printed used material, model size, or the number of structural unit cells. We also observed a strong correlation between the stress‐strain curves of 3D printed and the ones obtained from fully atomistic molecular dynamics simulations. Both results show the same trends for almost all investigated schwarzites, suggesting that topological features and scale‐size invariant dominate some deformation mechanisms. Our results further validate the use of atomic models of materials with complex geometries that are impractical or very difficult to synthesize, translated into macro models that can be 3D printed, and offer an innovative engineered approach to produce new materials with tunable mechanical behavior.

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“…265,266 This family of potentials has been found to be extremely successful in describing carbon-based compounds essential to tribology such as hydrocarbons, diamond, and GR. [267][268][269] To circumvent the restrictions of fixed-charge bond order formalisms, recent reactive potentials adopt a variable charge method. The chargeoptimized many-body (COMB) potential and reactive force field (ReaxFF) are two of the most well-known instances of this in tribochemistry.…”

Section: Reactive Molecular Dynamics (Rmd)mentioning

confidence: 99%