Buckling of 2D nano hetero-structures with moire patterns

Chandra, Y.; Flores, Erick I. Saavedra; Adhikari, Sondipon

doi:10.1016/j.commatsci.2019.109507

Cited by 11 publications

(6 citation statements)

References 33 publications

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“…An important feature of bilayer heterostructures is the emergence of Moiré patterns or superlattices which play a key role in determining the material properties described above, given their long-range superstructural behavior of periodic structural and electronic modulations coupled with the underlying short-range atomic-scale lattice or sublattice structure [6,7]. Moiré patterns in g/hBN bilayers with different twist angles have been observed in experiments [6,7,[9][10][11] and examined in theoretical studies [8,12,13]. However, most of existing work has focused on a relatively narrow range of small misorientation angles between the two layers, while knowledge of higherangle Moiré patterns and also the elastic behavior of the bilayers is still sparse, which limits understanding and further development of this type of heterostructural sys-tem.…”

Section: Introductionmentioning

confidence: 99%

Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers

Elder¹,

Huang²,

Ala-Nissila³

2023

Preprint

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In this paper a systematic examination of graphene/hexagonal boron nitride (g/hBN) bilayers is presented, through a recently developed two-dimensional phase field crystal model that incorporates out-of-plane deformations. The system parameters are determined by closely matching the stacking energies and heights of graphene/hBN bilayers to those obtained from existing quantum-mechanical density functional theory calculations. Out-of-plane deformations are shown to reduce the energies of inversion domain boundaries in hBN, and the coupling between graphene and hBN layers leads to a bilayer defect configuration consisting of an inversion boundary in hBN and a domain wall in graphene. Simulations of twisted bilayers reveal the structure, energy, and elastic properties of the corresponding Moiré patterns, and show a crossover, as the misorientation angle between the layers increases, from a well-defined hexagonal network of domain boundaries and junctions to smearedout patterns. The transition occurs when the thickness of domain walls approaches the size of the Moiré patterns, and coincides with the peaks in the average von Mises and volumetric stresses of the bilayer.

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Section: Introductionmentioning

confidence: 99%

Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers

Elder¹,

Huang²,

Ala-Nissila³

2023

Preprint

View full text Add to dashboard Cite

show abstract

“…An important feature of bilayer heterostructures is the emergence of moiré patterns or superlattices which play a key role in determining the material properties described above, given their long-range superstructural behavior of periodic structural and electronic modulations coupled with the underlying short-range atomic-scale lattice or sublattice structure [6,7]. Moiré patterns in g/hBN bilayers with different twist angles have been observed in experiments [6,7,[9][10][11] and examined in theoretical studies [8,12,13]. However, most of existing work has focused on a relatively narrow range of small misorientation angles between the two layers, whereas knowledge of higher-angle moiré patterns and the elastic behavior of the bilayers is still sparse, which limits understanding and further development of this type of heterostructural system.…”

Section: Introductionmentioning

confidence: 99%

Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers

Elder

Huang²,

Ala-Nissilä³

2023

Phys. Rev. Materials

View full text Add to dashboard Cite

In this paper a systematic examination of graphene/hexagonal boron nitride (g/hBN) bilayers is presented, through a recently developed two-dimensional phase field crystal model that incorporates out-of-plane deformations. The system parameters are determined by closely matching the stacking energies and heights of g/hBN bilayers to those obtained from existing quantum-mechanical density functional theory calculations. Out-of-plane deformations are shown to reduce the energies of inversion domain boundaries in hBN, and the coupling between graphene and hBN layers leads to a bilayer defect configuration consisting of an inversion boundary in hBN and a domain wall in graphene. Simulations of twisted bilayers reveal the structure, energy, and elastic properties of the corresponding moiré patterns and show a crossover as the misorientation angle between the layers increases from a well-defined hexagonal network of domain boundaries and junctions to smeared-out patterns. The transition occurs when the thickness of domain walls approaches the size of the moiré patterns and coincides with the peaks in the average von Mises and volumetric stresses of the bilayer.

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“…GANS's numerical simulation involves a high-fidelity representation of GANS molecules, which means that the atoms and their interactions need to be considered in the simulations. The representative volume element approximations (RVE) offer reasonable accuracy in determining the mechanical properties of these nanostructures [21,[24][25][26][27][28][29]. On the other hand, the PFGCN structures can be represented by low-fidelity finite-element models considering the equivalent properties of GANS without the loss of accuracy [157,171].…”

Section: Introductionmentioning

confidence: 99%

Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations

Chandra

Adhikari

Mukherjee

et al. 2022

Engineering with Computers

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Carbon-based nanostructures are receiving increasing attention over the past two decades due to their unprecedented multi-functional features. However, the macro-scale structural applications of these nanostructures have not yet come to full fruition due to the involvement of complex multi-scale computations and manufacturing. Recently, the research community has started investigating buckypaper, which can be described as a sheet or membrane developed using a network of bundles of single-wall carbon nanotubes, multi-wall carbon nanotubes, or a mixture of both. This article aims to focus on the computational bridging of different length scales involving six levels in the range of nano- to macro-scale behaviour concerning buckypaper composites. The sequential derivatives of carbon at six levels, as analyzed in this paper, involve graphene, CNT, CNT bundle, buckypaper, and buckypaper composite automotive components. Here, we adopt a coupled atomistic-continuum modelling approach for the multi-level simulations. Graphene, CNTs, and CNT bundles are modelled using atomistic simulations, while the buckypaper and its composites are modelled using equivalent beam representations for the bundles and continuum solid representation for resin. At the macro-scale, an industry-relevant multi-material composite automotive component has been investigated, wherein the buckypaper is proposed to be embedded involving sheet moulding compound and carbon prepreg. The current simulations have led to the determination of mechanical properties at each level of the carbon-based materials and their mutual dependence. The numerical results demonstrate that a buckypaper composite can enhance the natural frequency and stiffness up to 25 and 37$$\%$$ % with respect to conventional monolithic metallic designs, while reducing the weight by 57$$\%$$ % . Such outcomes lead to the realization that carbon-based nanostructural derivative in the form of buckypaper can significantly improve the mechanical properties of advanced lightweight structural components as reinforcements for the next generation of aerospace and automotive structures. Graphical abstract

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Buckling of 2D nano hetero-structures with moire patterns

Cited by 11 publications

References 33 publications

Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers

Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers

Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers

Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations

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