Van der Waals interlayer potential of graphitic structures: From Lennard–Jones to Kolmogorov–Crespy and Lebedeva models

Kozioł, Z.; Gawlik, G.; Jagielski, J.

doi:10.1088/1674-1056/ab38a5

Cited by 13 publications

(14 citation statements)

References 79 publications

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“…Dependence of angular frequency on N, ω(N ), may be interpreted within a simple classical model [13] in which all layers of atoms separated by about 2.06 Å in Y-direction are treated as masses connected by springs. This approach was found useful in case of interpreting, for instance, Raman spectra in a few layers graphene [26], [27], [28]. We find that a solution to this mathematical problem proposed by Tan et al [27] may be used as a description of the observed ω(N ) dependence.…”

Section: Pressure Response Of Samplementioning

confidence: 84%

Size effects in stress penetration and dynamics of dislocations: Fe-Ni-Cr steel

Kozioł¹

2022

Preprint

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Movement of edge (line) dislocations in FCC steel 310S is shown to depend on the size of nanoscale structures, based on modeling withing molecular dynamics (MD). The effect is attributed to time (and size) dependencies of pressure propagation into the medium interior. The observation is crucial in interpreting any MD studies of pressure effects since these are governed by time-dependent internal virial stresses. In particular, velocity of dislocations scales well with value of local internal shear component of virial stress S xy and not with external shear pressure. Dynamics of stress penetration is described well within the model of damped harmonic oscillator, where characteristic oscillation frequency depends on number of crystallographic layers in direction along the wave propagation while the speed of stress propagation is the speed of sound. The minimal stress required for dislocation movement (Peierls stress) is determined to be 0.75 GPa. Pressure and temperature effects on dislocation movement are systematically investigated.

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Section: Pressure Response Of Samplementioning

confidence: 84%

Size effects in stress penetration and dynamics of dislocations: Fe-Ni-Cr steel

Kozioł¹

2022

Preprint

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“…The development of moirépatterns in 2D materials is fundamentally affected by this stacking dependence of the binding energy, which in turn cannot be captured by the simpler LJ model. 70 We adopt the z-normals simplification (KC-z), 69 and we set a KC cutoff radius of 14 Å. An assessment on the formation of stacking domains vis-a-vis the employed interlayer (LJ vs KC) potentials is provided in Supplementary Sections S11 and S12 and Figures S22−S24 The Au substrate is composed of two rigid (111)-oriented atomic layers.…”

Section: Methodsmentioning

confidence: 99%

Complex Strain Scapes in Reconstructed Transition-Metal Dichalcogenide Moiré Superlattices

et al. 2023

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We investigate the intrinsic strain associated with the coupling of twisted MoS2/MoSe2 heterobilayers by combining experiments and molecular dynamics simulations. Our study reveals that small twist angles (between 0 and 2°) give rise to considerable atomic reconstructions, large moiré periodicities, and high levels of local strain (with an average value of ∼1%). Moreover, the formation of moiré superlattices is assisted by specific reconstructions of stacking domains. This process leads to a complex strain distribution characterized by a combined deformation state of uniaxial, biaxial, and shear components. Lattice reconstruction is hindered with larger twist angles (>10°) that produce moiré patterns of small periodicity and negligible strains. Polarization-dependent Raman experiments also evidence the presence of an intricate strain distribution in heterobilayers with near-0° twist angles through the splitting of the E2g 1 mode of the top (MoS2) layer due to atomic reconstruction. Detailed analyses of moiré patterns measured by AFM unveil varying degrees of anisotropy in the moiré superlattices due to the heterostrain induced during the stacking of monolayers.

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“…C, A, λ, δ, C 2n , and z 0 are the fitting parameters obtained from ab initio and experimental data. Initially parametrized and well adopted for graphitic materials, [160][161][162] the KC potential has been recently extended to model systems such as h-BN and TMDCs. 159,[163][164][165][166] Righi et al have compared the variation of interaction energy of graphene bilayer with interlayer separation computed using different methods (see Figure 4b).…”

Section: Empirical Formulations For the Interlayer Interactions In La...mentioning

confidence: 99%

“…

C

A

λ

δ

C_{2 n}

, and

z_{0}

are the fitting parameters obtained from ab initio and experimental data. Initially parametrized and well adopted for graphitic materials, 160–162 the KC potential has been recently extended to model systems such as h‐BN and TMDCs 159,163–166 . Righi et al .…”

Section: Empirical Formulations For the Interlayer Interactions In La...mentioning

confidence: 99%

A journey toward the heaven of chemical fidelity of intermolecular force fields

James

John

Melekamburath

et al. 2022

WIREs Comput Mol Sci

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Alongside the evolution of density functional theory into a new era led by the dispersion-corrected hybrid density functional theory approaches, formulation of a new generation of intermolecular potentials has also taken the center stage. An ideal potential formulation should desirably possess simplicity of functional forms, physically meaningful parameters, separability of various terms into atomic-level contributions, computational tractability, ability to capture non-additivity of interactions, transferability across different chemical species, and crucially, chemical fidelity in terms of reproducing the benchmark data. The Lennard-Jones potential, one of the popular intermolecular pair potentials for performing large-scale simulations fails to capture the intricate features of molecular interactions. Woven around the central theme of anisotropy in the nature of intermolecular interactions, herein, we describe various landmark contributions in the quest for chemical fidelity of empirical potential formulations that include (i) incorporation of the anisotropic nature of exchange-repulsion and dispersion contributions, (ii) multipolar description of the dispersion terms, (iii) damping functions to provide an accurate description of the asymptotes, and (iv) transferability of intermolecular interaction terms. We illustrate the nuances of intermolecular force field development in the context of modeling the non-covalent interactions governing the (i) binding of atoms and molecules with carbon nanostructures, (ii) molecular aggregates of polycyclic aromatic hydrocarbons, and (iii) interlayer interactions in layered nanostructures. We exemplify the hierarchy of empirical potentials by depicting them on the various rungs of the Jacob's ladder equivalent of density functional theory for the intermolecular force fields. Finally, we discuss some possible futuristic directions in intermolecular force field development.

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Van der Waals interlayer potential of graphitic structures: From Lennard–Jones to Kolmogorov–Crespy and Lebedeva models

Cited by 13 publications

References 79 publications

Size effects in stress penetration and dynamics of dislocations: Fe-Ni-Cr steel

Size effects in stress penetration and dynamics of dislocations: Fe-Ni-Cr steel

Complex Strain Scapes in Reconstructed Transition-Metal Dichalcogenide Moiré Superlattices

A journey toward the heaven of chemical fidelity of intermolecular force fields

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