Application of the pair torque interaction potential to simulate the elastic behavior of SLMoS<sub>2</sub>

Berinskii, I. E.; Panchenko, A.Yu.; Podolskaya, E. A.

doi:10.1088/0965-0393/24/4/045003

Cited by 9 publications

(8 citation statements)

References 24 publications

(35 reference statements)

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“…The inequality ( 67) is satisfied identically for β > 1 − x2 ; β also satisfies the second inequality from (63). Then evaluation of the integral with respect to β, yields:…”

Section: Thermal Contact Of Hot and Cold Half-planesmentioning

confidence: 96%

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Fast and slow thermal processes in harmonic scalar lattices

Kuzkin

Кривцов

2017

J. Phys.: Condens. Matter

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An approach for analytical description of thermal processes in harmonic lattices is presented. We cover longitudinal and transverse vibrations of chains and out-of-plane vibrations of two-dimensional lattices with interactions of an arbitrary number of neighbors. The motion of each particle is governed by a single scalar equation and therefore the notion 'scalar lattice' is used. The evolution of initial temperature field in an infinite lattice is investigated. An exact equation describing the evolution is derived. Continualization of this equation with respect to spatial coordinates is carried out. The resulting continuum equation is solved analytically. The solution shows that the kinetic temperature is represented as the sum of two terms, one describing short time behavior, the other large time behavior. At short times, the temperature performs high-frequency oscillations caused by redistribution of energy among kinetic and potential forms (fast process). Characteristic time of this process is of the order of ten periods of atomic vibrations. At large times, changes of the temperature are caused by ballistic heat transfer (slow process). The temperature field is represented as a superposition of waves having the shape of initial temperature distribution and propagating with group velocities dependent on the wave vector. Expressions describing fast and slow processes are invariant with respect to substitution t by [Formula: see text]. However, examples considered in the paper demonstrate that these processes are irreversible. Numerical simulations show that presented theory describes the evolution of temperature field at short and large time scales with high accuracy.

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“…The inequality ( 67) is satisfied identically for β > 1 − x2 ; β also satisfies the second inequality from (63). Then evaluation of the integral with respect to β, yields:…”

Section: Thermal Contact Of Hot and Cold Half-planesmentioning

confidence: 96%

“…This lattice is considered in detail in section 9. Two-dimensional scalar lattices can be considered as simplest models for out-of-plane (transverse) vibrations of 2D materials such as graphene [59,60,61,62], molybdenum disulphide [63,64], boron nitride [62], etc. Remark.…”

Section: Equations Of Motion and Initial Conditionsmentioning

confidence: 99%

Fast and slow thermal processes in harmonic scalar lattices

Kuzkin

Кривцов

2017

J. Phys.: Condens. Matter

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“…As discussed below, the model is now fully cast into a vector-based format. 36,37 Figure 1(a) illustrates the mDEM representation of a CNT (left), where each mesoscopic distinct element (center) lumps a finite number of atoms of the atomistic model. The distinct elements in direct contact interact via the enhanced vector model (EVM) potential, 37 which describes the resistance to stretching, shear, bending, and torsional deformation displacements of the CNT portion of length T and radius r CNT as a Euler-Bernoulli beam.…”

Section: B Mdem For Cntsmentioning

confidence: 99%

“…The mDEM model for CNTs 20,24 was introduced in our previous works in conjunction with its implementation in the popular distinct element code PFC3D. 31 More recently, the model was adapted to a vector-based format 32 and implemented 30,33 in the code WaLBerla. 34 Relying on a scalable message passing interface framework, WaLBerla enables deterministic evolution of millions of distinct elements of given mass and moment of inertia.…”

Section: Mdem For Cntsmentioning

confidence: 99%

Densification of single-walled carbon nanotube films: Mesoscopic distinct element method simulations and experimental validation

Drozdov

Ostanin

et al. 2020

Journal of Applied Physics

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Nanometer-thin single-walled carbon nanotube (CNT) films collected from the aerosol chemical deposition reactors have gathered attention for their promising applications. Densification of these pristine films provides an important way to manipulate mechanical, electronic, and optical properties. To elucidate the underlying microstructural level restructuring, which is ultimately responsible for the change in properties, we perform large scale vector-based mesoscopic distinct element method simulations in conjunction with electron microscopy and spectroscopic ellipsometry characterization of pristine and densified films by drop-cast volatile liquid processing. Matching with the microscopy observations, pristine CNT films with a finite thickness are modeled as self-assembled CNT networks comprising entangled dendritic bundles with branches extending down to individual CNTs. Simulations of these films under uniaxial compression uncover a soft deformation regime extending up to an ∼75% strain. When removing the loads, the pre-compressed samples evolve into homogeneously densified films with thickness values depending on both the pre-compression level and the sample microstructure. The significant reduction in thickness is attributed to the underlying structural changes occurring at the 100 nm scale, including the zipping of the thinnest dendritic branches.

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“…At nano scale level, covalent bonds (e.g. in graphene [4][5][6]22] and molybdenum disulfide [23]) can be simulated. At micro scale level, the EVM can be incorporated into coarse-grained models of macromolecules [13,14], nanotubes [15,16], aerogels, ceramics [11] etc.…”

Section: Discussionmentioning

confidence: 99%

Enhanced vector-based model for elastic bonds in solids

Kuzkin¹,

Кривцов²

2017

LoM

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A model (further referred to as the enhanced vector-based model or EVM) for elastic bonds in solids, composed of bonded particles is presented. The model can be applied for a description of elastic deformation of rocks, ceramics, concrete, nanocomposites, aerogels and other materials with structural elements interacting via forces and torques. A material is represented as a set of particles (rigid bodies) connected by elastic bonds. Vectors rigidly connected with particles are used for description of particles orientations. Simple expression for potential energy of a bond is proposed. Corresponding forces and torques are calculated. Parameters of the potential are related to longitudinal, transverse (shear), bending, and torsional stiffnesses of the bond. It is shown that fitting parameters of the potential allows one to satisfy any values of stiffnesses. Therefore, the model is applicable to bonds with arbitrary length / thickness ratio. Bond stiffnesses are expressed in terms of geometrical and elastic properties of the bonds using three models: Bernoulli-Euler beam, Timoshenko beam, and short elastic cylinder. An approach for validation of numerical implementation of the model is presented. Validation is carried out by a comparison of numerical and analytical solutions of four test problems for a pair of bonded particles. Benchmark expressions for forces and torques in the case of pure tension / compression, shear, bending and torsion of a single bond are derived. This approach allows one to minimize the time required for a numerical implementation of the model.

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Application of the pair torque interaction potential to simulate the elastic behavior of SLMoS₂

Cited by 9 publications

References 24 publications

Fast and slow thermal processes in harmonic scalar lattices

Fast and slow thermal processes in harmonic scalar lattices

Densification of single-walled carbon nanotube films: Mesoscopic distinct element method simulations and experimental validation

Enhanced vector-based model for elastic bonds in solids

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Application of the pair torque interaction potential to simulate the elastic behavior of SLMoS2

Cited by 9 publications

References 24 publications

Fast and slow thermal processes in harmonic scalar lattices

Fast and slow thermal processes in harmonic scalar lattices

Densification of single-walled carbon nanotube films: Mesoscopic distinct element method simulations and experimental validation

Enhanced vector-based model for elastic bonds in solids

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Product

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Application of the pair torque interaction potential to simulate the elastic behavior of SLMoS₂