Non-local continuum modeling of carbon nanotubes: Physical interpretation of non-local kernels using atomistic simulations

The longitudinal, transverse and torsional wave dispersion curves in single walled carbon nanotubes (SWCNT) are used to estimate the non-local kernel for use in continuum elasticity models of nanotubes. The dispersion data for an armchair (10,10) SWCNT was obtained using lattice dynamics of SWNTs while accounting for the helical symmetry of the tubes. In our approach, the Fourier transformed kernel of non-local linear elastic theory is directly estimated by matching the atomistic data to the dispersion curves predicted from non-local 1D rod theory and axisymmetric shell theory. We found that gradient models incur significant errors in both the phase and group velocity when compared to the atomistic model. Complementing these studies, we have also performed detailed tests on the effect of length of the nanotube on the axial and shear moduli to gain a better physical insight on the nature of the true non-local kernel. We note that unlike the kernel from gradient theory, the numerically fitted kernel becomes negative at larger distances from the reference point. We postulate and confirm that the fitted kernel changes sign close to the inflection point of the interatomic potential. The numerically computed kernels obtained from this study will aid in the development of improved and efficient continuum models for predicting the mechanical response of CNTs.     

The Peierls stress in non-local elasticity

The effect of non-locality on the Peierls stress of a dislocation, predicted within the framework of the Peierls-Nabarro model, is investigated. Both the integral formulation of non-local elasticity and the gradient elasticity model are considered. A modification of the non-local kernel of the integral formulation is proposed and its effect on the dislocation core shape and size, and on the Peierls stress are discussed. The new kernel is longer ranged and physically meaningful, improving therefore upon the existing Gaussian-like non-locality kernels. As in the original Peierls-Nabarro model, lattice trapping cannot be captured in the purely continuum non-local formulation and therefore, a semi-discrete framework is used. The constitutive law of the elastic continuum and that of the glide plane are considered both local and non-local in separate models. The major effect is obtained upon rendering non-local the constitutive law of the continuum, while non-locality in the rebound force law of the glide plane has a marginal effect. The Peierls stress is seen to increase with increasing the intrinsic length scale of the non-local formulation, while the core size decreases accordingly. The solution becomes unstable at intrinsic length scales larger than a critical value. Modifications of the rebound force law entail significant changes in the core configuration and critical stress. The discussion provides insight into the issue of internal length scale selection in non-local elasticity models.     

On plane Λ-fractional linear elasticity theory

Non-local plane elasticity problems are discussed in the context of Λ-fractional linear elasticity theory. Adapting the Λ-fractional derivative along with the Λ-fractional space, where geometry and mechanics are valid in the conventional way, non-local plane elasticity problems are solved with the help of biharmonic functions. Then, the results are transferred into the initial plane.Applications are presented to homogeneous and the fractional beam bending problem.     

Discrete and non-local elastica

In this paper, the buckling and post-buckling behavior of an elastic lattice system referred to as the discrete elastica problem is investigated using an equivalent non-local continuum approach. The geometrically exact post-buckling analysis of the elastic chain, also called Hencky system, is first numerically solved using the shooting method. This discrete physical model is also mathematically equivalent to a finite difference formulation of the continuum elastica. Starting from the exact difference equations of the discrete problem, a continualization method is applied for approximating the difference operators by differential ones, in order to better characterize the discrete system by an enriched continuous one. It is shown that the new continuum associated with the discrete system exactly fits the discrete elastica post-buckling problem, where the non-locality is of Eringen׳s type (also called stress gradient non-local model). An asymptotic expansion is performed for both the discrete and the non-local continuum models, in order to approximate the post-buckling branches of the discrete system. Some numerical investigations show the efficiency of the non-local approach, especially for capturing the scale effects inherent to the cell size of the lattice model.     

Non-local continuum mechanics and fractional calculus

The present work introduces fractional calculus into the continuum mechanics area describing non-local constitutive relations. Considering a one-dimensional body and assuming total stored energy depending not only upon the local strain but also upon a fractional derivative of the stain, an elastic model with non-local stress–strain behavior is introduced. Fractional calculus provides a natural framework for describing non-local constitutive relations and requires no assumptions for the interval of non-local influence. Furthermore, the proposed method works in finite intervals contrary to the existing theories requiring infinite domains.     

Long-range cohesive interactions of non-local continuum faced by fractional calculus

A non-local continuum model including long-range forces between non-adjacent volume elements has been studied in this paper. The proposed continuum model has been obtained as limit case of two fully equivalent mechanical models: (i) A volume element model including contact forces between adjacent volumes as well as long-range interactions, distance decaying, between non-adjacent elements. (ii) A discrete point-spring model with local springs between adjacent points and non-local springs with distance-decaying stiffness connecting non-adjacent points. Under the assumption of fractional distance-decaying interactions between non-adjacent elements a fractional differential equation involving Marchaud-type fractional derivatives has been obtained for unbounded domains. It is shown that for unbounded domains the two mechanical models revert to Lazopoulos and Eringen model with fractional distance-decaying functions. It has also been shown that for a confined bar, the stress–strain relation is substantially different from that obtained simply using the truncated Marchaud derivatives since a double integral instead of convolution integral appears. Moreover, in the analysis of bounded domains, the governing equations turn out to an integro-differential equation including only the integral part of Marchaud fractional derivatives on finite interval. The mechanical boundary condition for the proposed model has been introduced consistently on the basis of mechanical considerations, and the constitutive law of the proposed continuum model has been reported by mathematical induction. Several numerical applications have been reported to show, verify and assess the concepts listed in this paper.     

A non-local two-dimensional foundation model

Classical foundation models such as the Pasternak and the Reissner models have been recently reformulated within the framework of non-local mechanics, by using the gradient theory of elasticity. To contribute to the research effort in this field, this paper presents a two-dimensional foundation model built by using a mechanically based non-local elasticity theory, recently proposed by the authors. The foundation is thought of as an ensemble of soil column elements resting on an elastic base. It is assumed that each column element is acted upon by a local Winkler-like reaction force exerted by the elastic base, by contact shear forces and volume forces due, respectively, to adjacent and non-adjacent column elements. As in the Pasternak model, the contact shear forces involve the second-order derivative of the column element displacement. The volume forces are non-local forces assumed to depend (1) on the relative displacement between the interacting column elements through power-law distance-decaying attenuation functions and (2) on the product between the volumes of the interacting column elements. As a result, the equilibrium equations are fractional differential equations, for which a numerical solution can be readily found based on the finite difference method. Solutions are built for different foundation shapes and loading conditions.     

On fractional non-local bodies with variable length scale

This paper discusses the application of the variable length scale concept in the framework of non-local fractional model. The considerations are motivated by the fact that real material characteristic dimension is never uniform and simultaneously the problem of existence of the virtual boundary layer in the boundary value problems, discussed in previous papers, is removed. The considerations are illustrated with a series of analyses of 1D elasticity problems. Nonetheless, the conclusions are applicable for an arbitrary configurations.     

Correcting the initialization of models with fractional derivatives via history-dependent conditions

Fractional differential equations are more and more used in modeling memory(history-dependent,nonlocal,or hereditary) phenomena.Conventional initial values of fractional differential equations are define at a point,while recent works defin initial conditions over histories.We prove that the conventional initialization of fractional differential equations with a Riemann–Liouville derivative is wrong with a simple counter-example.The initial values were assumed to be arbitrarily given for a typical fractional differential equation,but we fin one of these values can only be zero.We show that fractional differential equations are of infinit dimensions,and the initial conditions,initial histories,are define as functions over intervals.We obtain the equivalent integral equation for Caputo case.With a simple fractional model of materials,we illustrate that the recovery behavior is correct with the initial creep history,but is wrong with initial values at the starting point of the recovery.We demonstrate the application of initial history by solving a forced fractional Lorenz system numerically.     

Fractional diffusion equations for open quantum system

To describe non-local interactions of quantum systems with environment we consider a fractional generalization of the quantum Markovian equation. Quantum analogs of fractional Laplacian operator for coordinate and momentum spaces are suggested. In phase-space form of quantum mechanics we obtain fractional equations for Wigner distribution function, where fractional Laplacian operators of the Grünvald–Letnikov type are used.     

On a critique of a numerical scheme for the calculation of fractionally damped dynamical systems

Recently Yuan and Agrawal [L. Yuan and O.P. Agrawal, A numerical scheme for dynamic systems containing fractional derivatives, Journal of Vibration and Acoustics 124 (2002) 321–324] presented a new numerical scheme to calculate the dynamic response of mechanical systems, the damping forces of which are described by fractional derivatives. When solving the resulting equation of motion by time integration, it is necessary to store the entire displacement history of the system due to the non-local character of the fractional derivatives. The cited scheme appears to overcome this drawback by transforming the equation of motion with the fractional term into a set of ordinary differential equations. It can be shown that this scheme is equivalent to a classical spring-dashpot representation and thus does not imply the benefits derived from fractional-derivative models. In addition, it is less flexible and incorrectly predicts the asymptotic behavior.     

Non-linear theories of beams and plates accounting for moderate rotations and material length scales

The primary objective of this paper is to formulate the governing equations of shear deformable beams and plates that account for moderate rotations and microstructural material length scales. This is done using two different approaches: (1) a modified von Kármán non-linear theory with modified couple stress model and (2) a gradient elasticity theory of fully constrained finitely deforming hyperelastic cosserat continuum where the directors are constrained to rotate with the body rotation. Such theories would be useful in determining the response of elastic continua, for example, consisting of embedded stiff short fibers or inclusions and that accounts for certain longer range interactions. Unlike a conventional approach based on postulating additional balance laws or ad hoc addition of terms to the strain energy functional, the approaches presented here extend existing ideas to thermodynamically consistent models. Two major ideas introduced are: (1) inclusion of the same order terms in the strain–displacement relations as those in the conventional von Kármán non-linear strains and (2) the use of the polar decomposition theorem as a constraint and a representation for finite rotations in terms of displacement gradients for large deformation beam and plate theories. Classical couple stress theory is recovered for small strains from the ideas expressed in (1) and (2). As a part of this development, an overview of Eringen׳s non-local, Mindlin׳s modified couple stress theory, and the gradient elasticity theory of Srinivasa–Reddy is presented.     

Fractional order spring/spring-pot/actuator element in a multibody system: Application of an expansion formula

Fractional order models of a spring/spring-pot and spring/spring-pot/actuator element connected into a multibody system are proposed in order to represent smart materials and components in adaptronic systems by introducing new tuning parameter. The models are introduced into dynamic equations via generalized forces and using the Lagrange's equations of the second kind in covariant form. Generalized forces are derived by taking into account fractional order derivatives in force–displacement relations and by using the principle of virtual work. The numerical scheme for solving fractional order differential equations proposed in Atanacković and Stanković (2008) is used in order to approximate fractional order derivative of a composite function appearing in the presented fractional order model. Numerical example for the multibody system with three degrees of freedom is presented. The results obtained for generalized forces are compared for different values of parameters in the fractional order derivative model.     

A Fractional Model of Continuum Mechanics

Although there has been renewed interest in the use of fractional models in many application areas, in reality fractional analysis has a long and distinguished history and can be traced back to the likes of Leibniz (Letter to L’Hospital, 1695), Liouville (J. éc. Polytech. 13:71, 1832), and Riemann (Gesammelte Werke, p. 62, 1876). Recent publications (Podlubny in Math. Sci. Eng. 198, 1999; Sabatier et al. in Advances in fractional calculus: theoretical developments and applications in physics and engineering, Springer, Berlin, 2007; Das in Functional fractional calculus for system identification and controls, Springer, Berlin, 2007) demonstrate that fractional derivative models have found widespread applications in science and engineering. Late fundamental considerations have led to the introduction of fractional calculus in continuum mechanics in an attempt to develop non-local constitutive relations (Lazopoulos in Mech. Res. Commun. 33:753–757, 2006). Attempts have also been made to model microscopic forces using fractional derivatives (Vazquez in Nonlinear waves: classical and quantum aspects, pp. 129–133, 2004). Our approach in this paper differs from previous theoretical work, in that we develop a general framework directly from the classical continuum mechanics, by defining the laws of motion and the stresses using fractional derivatives. The timeliness and relevance of this work is justified by the surge in interest in applications of fractional order models to biological, physical and economic systems. The aim of the present paper is to lay the foundations for a new non-local model of continuum mechanics based on fractional order derivatives which we will refer to as the fractional model of continuum mechanics. Following the theoretical development, we apply this framework to two one-dimensional model problems: the deformation of an infinite bar subjected to a self-equilibrated load distribution, and the propagation of longitudinal waves in a thin finite bar.     

A review on the application of modified continuum models in modeling and simulation of nanostructures

Analysis of the mechanical behavior of nanostructures has been very challenging. Surface energy and nonlocal elasticity of materials have been incorporated into the traditional continuum analysis to create modified continuum mechanics models. This paper reviews recent advancements in the applications of such modified continuum models in nanostructures such as nanotubes, nanowires, nanobeams,graphenes, and nanoplates. A variety of models for these nanostructures under static and dynamic loadings are mentioned and reviewed. Applications of surface energy and nonlocal elasticity in analysis of piezoelectric nanomaterials are also mentioned. This paper provides a comprehensive introduction of the development of this area and inspires further applications of modified continuum models in modeling nanomaterials and nanostructures.     

Continuum Mechanics Modeling and Simulation of Carbon Nanotubes

The understanding of the mechanics of atomistic systems greatly benefits from continuum mechanics. One appealing approach aims at deductively constructing continuum theories starting from models of the interatomic interactions. This viewpoint has become extremely popular with the quasicontinuum method. The application of these ideas to carbon nanotubes presents a peculiarity with respect to usual crystalline materials: their structure relies on a two-dimensional curved lattice. This renders the cornerstone of crystal elasticity, the Cauchy–Born rule, insufficient to describe the effect of curvature. We discuss the application of a theory which corrects this deficiency to the mechanics of carbon nanotubes (CNTs). We review recent developments of this theory, which include the study of the convergence characteristics of the proposed continuum models to the parent atomistic models, as well as large scale simulations based on this theory. The latter have unveiled the complex nonlinear elastic response of thick multiwalled carbon nanotubes (MWCNTs), with an anomalous elastic regime following an almost absent harmonic range.     

On anti-plane shear behavior of a Griffith permeable crack in piezoelectric materials by use of the non-local theory

In this paper, the non-local theory of elasticity is applied to obtain the behavior of a Griffith crack in the piezoelectric materials under anti-plane shear loading for permeable crack surface conditions. By means of the Fourier transform the problem can be solved with the help of a pair of dual integral equations with the unknown variable being the jump of the displacement across the crack surfaces. These equations are solved by the Schmidt method. Numerical examples are provided. Unlike the classical elasticity solutions, it is found that no stress and electric displacement singularity is present at the crack tip. The non-local elastic solutions yield a finite hoop stress at the crack tip, thus allowing for a fracture criterion based on the maximum stress hypothesis. The finite hoop stress at the crack tip depends on the crack length and the lattice parameter of the materials, respectively. The project supported by the National Natural Science Foundation of China (50232030 and 10172030)     

Reprint of: Wave momentum in models of generalized continua

The possibility of associating the notion of quasi-particles with elastic wave modes is explored for three basic models of generalized continua: strain-gradient model (weak nonlocality), elasticity with a microstructure such as in Cosserat/micropolar materials, and a true nonlocal model involving the long-range interactions in the underlying crystal lattice. In each case a simplified one-dimensional model is considered. Approximate solutions involving small parameters and exhibiting scale effects are obtained for the Newtonian-like motion of associated quasi-particles. Interpretation for alternate wave-like and quasi-particle-like behaviors is given.     

Soliton-like solutions based on geometrically nonlinear Cosserat micropolar elasticity

The Cosserat model generalises an elastic material taking into account the possible microstructure of the elements of the material continuum. In particular, within the Cosserat model the structured material point is rigid and can only experience microrotations, which is also known as micropolar elasticity. We present the geometrically nonlinear theory taking into account all possible interaction terms between the elastic and microelastic structures. This is achieved by considering the irreducible pieces of the deformation gradient and of the dislocation curvature tensor. In addition we also consider the so-called Cosserat coupling term. In this setting we seek soliton type solutions assuming small elastic displacements, however, we allow the material points to experience full rotations which are not assumed to be small. By choosing a particular ansatz we are able to reduce the system of equations to a sine–Gordon type equation which is known to have soliton solutions.