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Flexoelectricity is a form of electromechanical coupling that has recently emerged because, unlike piezoelectricity, it is theoretically possible in any dielectric material. Two-dimensional (2D) materials have also garnered significant interest because of their unusual electromechanical properties and high flexibility, but the intrinsic flexoelectric properties of these materials remain unresolved. In this work, using atomistic modeling accounting for charge-dipole interactions, we report the intrinsic flexoelectric constants for a range of two-dimensional materials, including graphene allotropes, nitrides, graphene analogs of group-IV elements, and the transition metal dichalcogenides (TMDCs). We accomplish this through a proposed mechanical bending scheme that eliminates the piezoelectric contribution to the total polarization, which enables us to directly measure the flexoelectric constants. While flat 2D materials like graphene have low flexoelectric constants due to weak $\ensuremath{\pi}\ensuremath{-}\ensuremath{\sigma}$ interactions, buckling is found to increase the flexoelectric constants in monolayer group-IV elements. Finally, due to significantly enhanced charge transfer coupled with structural asymmetry due to bending, the TMDCs are found to have the largest flexoelectric constants, including ${\mathrm{MoS}}_{2}$ having a flexoelectric constant ten times larger than graphene.

The coefficient of thermal expansion, which measures the change in length, area, or volume of a material upon heating, is a fundamental parameter with great relevance for many applications. Although there are various routes to design materials with targeted coefficient of thermal expansion at the macroscale, no approaches exist to achieve a wide range of values in graphene-based structures. Here, we use molecular dynamics simulations to show that graphene origami structures obtained through pattern-based surface functionalization provide tunable coefficients of thermal expansion from large negative to large positive. We show that the mechanisms giving rise to this property are exclusive to graphene origami structures, emerging from a combination of surface functionalization, large out-of-plane thermal fluctuations, and the three-dimensional geometry of origami structures.

The thermal conductivity of two-dimensional materials like graphene can efficiently be tuned by introducing holes, in which the density and distribution of the holes are the key parameters. Furthermore, the distribution of holes can induce a variation as high as 74% in the thermal conductivity for porous graphene with a given density of holes. Therefore, an existing challenge is to find the optimal distribution of holes that can minimize or maximize the thermal conductivity of porous graphene as the design space expands dramatically with increasing hole density. We therefore apply an inverse design methodology based on machine learning to reveal the relationship between hole distribution and thermal conductivity reduction in monolayer graphene. The methodology reveals that holes that are randomly distributed transverse to the direction of heat flow, but that exhibit some periodicity along the direction of heat flow, represent the optimal distribution to minimizing the thermal conductivity for porous graphene. Lattice dynamics calculations and wave packet simulations reveal that this spatial distribution effectively causes localization of the phonon modes in porous graphene, which reduces the thermal conductivity. Overall, this work demonstrates the power of machine learning-based design approaches to efficiently obtain new physical insights for scientific problems of interest.

We present a novel structure for topologically protected propagation of mechanical waves in a continuous, elastic membrane using an analog of the quantum valley Hall effect. Our system involves a thin, continuous graphene monolayer lying on a pre-patterned substrate, and as such, it can be employed across multiple length scales ranging from the nano to macroscales. This enables it to support topologically-protected waves at frequencies that can be tuned from the kHz to GHz range by either selective pre-tensioning of the overlaying membrane, or by increasing the lattice parameter of the underlying substrate. We show through numerical simulations that this continuous system is robust against imperfections, is immune to backscattering losses, and supports topologically-protected wave propagation along all available paths and angles. We demonstrate the ability to support topologically-protected interface modes using monolayer graphene, which does not intrinsically support topologically non-trivial elastic waves.

Configurational atomistic forces contribute to the configurational mechanics (i.e. non-equilibrium) problem that determines the release of total potential energy of an atomistic system upon variation of the atomistic positions relative to the initial atomic configuration. These forces drive energetically favorable irreversible re-organizations of the material body, and thus characterize the tendency of crystalline defects to propagate. In this work, we provide new expressions for the atomistic configurational forces for two realistic interatomic potentials, i.e. the embedded atom potential (EAM) for metals, and second generation reactive bond order (REBO-II) potential for hydrocarbons. We present a range of numerical examples involving quasistatic fracture for both FCC metals and mono and bi-layer graphene at zero Kelvin that demonstrate the ability to predict defect nucleation and evolution using the proposed atomistic configurational mechanics approach. Furthermore, we provide the contributions for each potential including two-body stretching, three-body mixed-mode stretching-bending, and four-body mixed-mode stretching-bending-twisting terms that make towards defect nucleation and propagation.

International audience; We present a topology optimization framework to design periodic composites comprised of piezoelectric constituents that exhibit large flexoelectric constants. The novelty of the approach is that it leverages a representative volume element (RVE)-based computational homogenization approach that enables the analysis of periodic composites where the characteristic dimensions of the microstructure are significantly smaller than those of the structure, and as such requires only the optimization of a single RVE rather than that of the entire structure. We utilize this approach to analyze the enhancement in flexoelectric constants that can be achieved in different types of PZT-based composites, including hard-hard (PZT-PZT), and hard-soft (PZT-polymer composite, and porous PZT) structures. In all cases, significant enhancements are observed, with improvements between 2 and 15 times those of a naive guess, with some designs reaching a factor of one order of magnitude larger than BTO. We identify different mechanisms governing the enhanced electromechanical couplings, which can arise either from an enhancement of effective piezoelectricity in the RVE for PZT-PZT composites, or from a more subtle interplay involving the enhancement of effective piezoelectric and dielectric properties coupled with a reduction in mechanical compliance for PZT-polymer and porous PZT RVEs.

In this work, we consider the stability of a spherical shell under combined loading from a uniform external pressure and a homogenous natural curvature. Non-mechanical stimuli, such as one that tends to modify the rest curvature of an elastic body, are prevalent in a wide range of natural and engineered systems, and may occur due to thermal expansion, changes in pH, differential swelling, and differential growth. Here, we investigate how the presence of both an evolving natural curvature and an external pressure modifies the stability of a complete spherical shell. We show that due to a mechanical analogy between pressure and curvature, positive natural curvatures can severely destabilize a thin shell, while negative natural curvatures can strengthen the shell against buckling, providing the possibility to design shells that buckle at or above the theoretical limit for pressure alone, i.e. a knock-up factor. These results extend directly from the classical analysis of the stability of shells under pressure, and highlight the important role that non-mechanical stimuli can have on modifying the the membrane state of stress in a thin shell.

Discrete stress relaxations (slip avalanches) in a model metallic glass under uniaxial compression are studied using a metadynamics algorithm for molecular simulation at experimental strain rates. The onset of yielding is observed at the first major stress drop, accompanied, upon analysis, by the formation of a single localized shear band region spanning the entire system. During the elastic response prior to yielding, low concentrations of shear transformation deformation events appear intermittently and spatially uncorrelated. During serrated flow following yielding, small stress drops occur interspersed between large drops. The simulation results point to a threshold value of stress dissipation as a characteristic feature separating major and minor avalanches consistent with mean-field modeling analysis and mechanical testing experiments. We further interpret this behavior to be a consequence of a nonlinear interplay of two prevailing mechanisms of amorphous plasticity, thermally activated atomic diffusion and stress-induced shear transformations, originally proposed by Spaepen and Argon, respectively. Probing the atomistic processes at widely separate strain rates gives insight to different modes of shear band formation: percolation of shear transformations versus crack-like propagation. Additionally a focus on crossover avalanche size has implications for nanomechanical modeling of spatially and temporally heterogeneous dynamics.

Understanding the time-dependent mechanical behavior of nanomaterials such as nanowires is essential to predict their reliability in nanomechanical devices. This understanding is typically obtained using creep tests, which are the most fundamental loading mechanism by which the time-dependent deformation of materials is characterized. However, due to existing challenges facing both experimentalists and theorists, the time-dependent mechanical response of nanowires is not well-understood. Here, we use atomistic simulations that can access experimental time scales to examine the creep of single-crystal face-centered cubic metal (Cu, Ag, Pt) nanowires. We report that both Cu and Ag nanowires show significantly increased ductility and superplasticity under low creep stresses, where the superplasticity is driven by a rate-dependent transition in defect nucleation from twinning to trailing partial dislocations at the micro- or millisecond time scale. The transition in the deformation mechanism also governs a corresponding transition in the stress-dependent creep time at the microsecond (Ag) and millisecond (Cu) time scales. Overall, this work demonstrates the necessity of accessing time scales that far exceed those seen in conventional atomistic modeling for accurate insights into the time-dependent mechanical behavior and properties of nanomaterials.

The mechanical properties and plastic deformation mechanisms of metal nanowires have been studied intensely for many years. One of the important yet unresolved challenges in this field is to bridge the gap in properties and deformation mechanisms reported for slow strain rate experiments (∼10–2 s–1), and high strain rate molecular dynamics (MD) simulations (∼108 s–1) such that a complete understanding of strain rate effects on mechanical deformation and plasticity can be obtained. In this work, we use long time scale atomistic modeling based on potential energy surface exploration to elucidate the atomistic mechanisms governing a strain-rate-dependent incipient plasticity and yielding transition for face centered cubic (FCC) copper and silver nanowires. The transition occurs for both metals with both pristine and rough surfaces for all computationally accessible diameters (

Two-dimensional (2D) layered crystals are prone to bending and folding owing to their ultra-low bending stiffness. Folds are traditionally viewed as defects that degrade the material performance. Here, we demonstrate that folds and cohesive forces in 2D layered crystals like graphene and MoS2 can be exploited to collect and clean up interlayer impurities, wherein multiple separated impurities agglomerate into a single, large cluster. We combine classical molecular dynamics simulations and an analytical model to elucidate the competing roles of membrane bending and impurity-membrane cohesive energies in the self-cleaning process. Our findings shed light on the mechanisms by which the forces that are present in 2D layered crystals can positively impact, through the possibility of intrinsic cleaning and defect engineering, the synthesis of van der Waals homo- and heterostructures with improved reliability and functionalities.

We demonstrate that large apparent converse flexoelectric properties can be obtained in piezoelectric composites using theoretical approaches. To do so, we first present a numerical homogenization method accounting for all electromechanical terms related to strain and the electric field gradient. We then evaluate the coefficients of the model by numerical simulations on periodic piezoelectric composites. After combining the homogenization approach with topology optimization to enhance the converse properties of the composite, we present numerical results that reveal that the apparent converse flexoelectric coefficients, as well as those associated with the higher order coupling terms involving the electric field gradient, are of the same order as the direct flexoelectric properties of the local constituents. These results suggest that both converse and higher order electromechanical coupling effects may contribute strongly to the flexoelectric response and properties of piezoelectric composites. Finally, we show that it is theoretically possible to obtain optimized designs of composites with apparent converse flexoelectric properties 1–2 orders of magnitude larger than ones obtained with naive guess designs.

We utilize atomistic simulations that account for point charges and dipoles to demonstrate that flexoelectricity, which arises from strain gradients, can be exploited to generate electricity from crumpled graphene sheets. Indentation of a circular graphene sheet generates localized developable (d)-cones, for which we verify the core radius and azimuthal angle with established theoretical models. We determine the voltage that can be generated based on the resulting electrostatic fields and compare the voltage generation to previous theoretical predictions that are scaled down to the nanoscale. In doing so, we find that the voltage generated from crumpling graphene exceeds, by about an order of magnitude, the expected voltage generation, indicating the benefit of exploiting the large strain gradients that are possible at the nanoscale. Finally, we demonstrate that crumpling may be a superior mechanism of flexoelectric energy generation as compared to bending of two-dimensional nanomaterials.

We present a computational method that can be applied to capture surface stress and surface tension-driven effects in both stiff, crystalline nanostructures, like size-dependent mechanical properties, and soft solids, like elastocapillary effects. We show that the method is equivalent to the classical Young–Laplace model. The method is based on converting surface tension and surface elasticity on a zero-thickness surface to an initial stress and corresponding elastic properties on a finite thickness shell, where the consideration of geometric nonlinearity enables capturing the out-of-plane component of the surface tension that results for curved surfaces through evaluation of the surface stress in the deformed configuration. In doing so, we are able to use commercially available finite element technology, and thus do not require consideration and implementation of the classical Young–Laplace equation. Several examples are presented to demonstrate the capability of the methodology for modeling surface stress in both soft solids and crystalline nanostructures.

Most materials expand upon heating because the coefficient of thermal expansion (CTE), the fundamental property of materials characterizing the mechanical response of the materials to heating, is positive. There have been some reports of materials that exhibit negative thermal expansion (NTE), but most of these have been in complex alloys, where NTE originates from the transverse vibrations of the materials. Here, we show using molecular dynamics simulations that some single crystal monatomic FCC metal nanowires can exhibit NTE along the length direction due to a novel thermomechanical coupling. We develop an analytic model for the CTE in nanowires that is a function of the surface stress, elastic modulus, and nanowire size. The model suggests that the CTE of nanowires can be reduced due to elastic softening of the materials and also due to surface stress. For the nanowires, the model predicts that the CTE reduction can lead to NTE if the nanowire Young's modulus is sufficiently reduced while the nanowire surface stress remains sufficiently large, which is in excellent agreement with the molecular dynamics simulation results. Overall, we find a "smaller is smaller" trend for the CTE of nanowires, leading to this unexpected, surface-stress-driven mechanism for NTE in nanoscale materials.

Since the first successful synthesis of graphene just over a decade ago, a variety of two-dimensional (2D) materials (e.g., transition metal-dichalcogenides, hexagonal boron-nitride, etc.) have been discovered. Among the many unique and attractive properties of 2D materials, mechanical properties play important roles in manufacturing, integration and performance for their potential applications. Mechanics is indispensable in the study of mechanical properties, both experimentally and theoretically. The coupling between the mechanical and other physical properties (thermal, electronic, optical) is also of great interest in exploring novel applications, where mechanics has to be combined with condensed matter physics to establish a scalable theoretical framework. Moreover, mechanical interactions between 2D materials and various substrate materials are essential for integrated device applications of 2D materials, for which the mechanics of interfaces (adhesion and friction) has to be developed for the 2D materials. Here we review recent theoretical and experimental works related to mechanics and mechanical properties of 2D materials. While graphene is the most studied 2D material to date, we expect continual growth of interest in the mechanics of other 2D materials beyond graphene.

Nanomaterials have recently been found to exhibit auxetic behavior, or a negative Poisson’s ratio, whereby the lateral dimensions of the material expand, rather than shrink, in response to applied tensile loading. In this brief review, we use the form of question–answer to highlight key points and outstanding issues related to the field of auxetic nanomaterials.

We investigate the mechanical properties of copper (Cu) octet-truss nanolattices through a combination of classical molecular dynamics (MD) simulations and theoretical analysis. The MD simulations show that Cu nanolattices with high relative density are stronger than bulk Cu, while also achieving higher strength at a lower relative density as compared to Cu meso-lattices. We demonstrate that modifying the classical octet-truss lattice model by accounting for nodal volume and bending effects through the free body diagram method is critical to obtaining good agreement between the theoretical model and the MD simulations. In particular, we find that as the relative density increases, nodal volume is the key factor governing the stiffness scaling of the nanolattices, while bending dominates the strength scaling. Most surprisingly, our analytic modeling shows that surface effects have little influence on the stiffness and strength scaling of the nanolattices, even though the cross sectional sizes of the nanowires that act as the lattice struts are on the order of 6 nm or smaller. This is because, unlike for individual nanowires, the mechanical response of the nanowire struts that form the nanolattice structure is also a function of bending and nodal volume effects, all of which depend nonlinearly on the nanolattice relative density. Overall, these results imply that nanoscale architected materials can access a new regime of architected material performance by simultaneously achieving ultrahigh strength and low density.

We perform molecular dynamics simulations to investigate the Poisson's ratio of graphene oxide. We find that the Poisson's ratio can be effectively tuned by increasing the degree of oxidation of graphene oxide. More specifically, the Poisson's ratio decreases linearly from positive to negative with increasing oxidation, turning negative at room temperature for a degree of oxidation of 0.27, and reaching a value of -0.567 for fully oxidized graphene. The oxidation dependence of the Poisson's ratio is attributed to the tension-induced suppression of the ripples resulting from the oxidation, whose amplitude increases with increasing oxidation. Finally, we also demonstrate the temperature dependence of the Poisson's ratio in the graphene oxide.

We present an extended finite element formulation for piezoelectric nanobeams and nanoplates that is coupled with topology optimization to study the energy harvesting potential of piezoelectric nanostructures. The finite element model for the nanoplates is based on the Kirchoff plate model, with a linear through the thickness distribution of electric potential. Based on the topology optimization, the largest enhancements in energy harvesting are found for closed circuit boundary conditions, though significant gains are also found for open circuit boundary conditions. Most interestingly, our results demonstrate the competition between surface elasticity, which reduces the energy conversion efficiency, and surface piezoelectricity, which enhances the energy conversion efficiency, in governing the energy harvesting potential of piezoelectric nanostructures.

The J-integral is recognized as a fundamental parameter in fracture mechanics that characterizes the inherent resistance of materials to crack growth. However, the conventional methods to calculate the J-integral, which require knowledge of the exact position of a crack tip and the continuum fields around it, are unable to precisely measure the J-integral of polymer composites at the nanoscale. This work aims to propose an effective calculation method based on coarse-grained (CG) simulations for predicting the J-integral of carbon nanotube (CNT)/polymer composites. In the proposed approach, the J-integral is determined from the load displacement curve of a single specimen. The distinguishing feature of the method is the calculation of J-integral without need of information about the crack tip, which makes it applicable to complex polymer systems. The effects of the CNT weight fraction and covalent cross-links between the polymer matrix and nanotubes, and polymer chains on the fracture behavior of the composites are studied in detail. The dependence of the J-integral on the crack length and the size of representative volume element (RVE) is also explored., Comment: arXiv admin note: text overlap with arXiv:1704.01451

Inspired by macroscale self-assembly using the higher order resonant modes of Chladni plates, we use classical molecular dynamics to investigate the self-assembly of water molecules using graphene nanoresonators. We find that water molecules can assemble into water chains and that the location of the assembled water chain can be controlled through the resonant frequency. More specifically, water molecules assemble at the location of maximum amplitude if the resonant frequency is lower than a critical value. Otherwise, the assembly occurs near the nodes of the resonator provided the resonant frequency is higher than the critical value. We provide an analytic formula for the critical resonant frequency based on the interaction between water molecules and graphene. Furthermore, we demonstrate that the water chains assembled by the graphene nanoresonators have some universal properties including a stable value for the number of hydrogen bonds.

We perform both lattice dynamics analysis and molecular dynamics simulations to demonstrate the existence of topologically protected phonon modes in a two-dimensional, monolayer hexagonal boron nitride sheet. The topological phonon modes are found to be localized at an in-plane interface that divides the system into two regions of distinct valley Chern numbers. The dispersion of this topological phonon mode crosses over the frequency gap [1123, 1278] cm^{-1}, which is opened through analogy with the quantum valley Hall effect by breaking inversion symmetry of the boron and nitride atoms in the primitive unit cell. Consequently, vibrational energy with frequency within this gap is topologically protected, resulting in wave propagation that exhibits minimal backscattering, is robust with regards to structural defects such as sharp corners, and exhibits excellent temporal stability. Our findings open up the possibility of realizing topological phonons and mechanics in two-dimensional nanomaterials., Comment: Nanoscale, accepted

Thin elastic sheets bend easily and, if they are patterned with cuts, can deform in sophisticated ways. Here we show that carefully tuning the location and arrangement of cuts within thin sheets enables the design of mechanical actuators that scale down to atomically-thin 2D materials. We first show that by understanding the mechanics of a single, non-propagating crack in a sheet we can generate four fundamental forms of linear actuation: roll, pitch, yaw, and lift. Our analytical model shows that these deformations are only weakly dependent on thickness, which we confirm with experiments at centimeter scale objects and molecular dynamics simulations of graphene and MoS$_{2}$ nanoscale sheets. We show how the interactions between non-propagating cracks can enable either lift or rotation, and we use a combination of experiments, theory, continuum computational analysis, and molecular dynamics simulations to provide mechanistic insights into the geometric and topological design of kirigami actuators., Soft Matter, 2017

In mechanical systems, Maxwell-Betti reciprocity means that the displacement at point B in response to a force at point A is the same as the displacement at point A in response to the same force applied at point B. Because the notion of reciprocity is general, fundamental, and is operant for other physical systems like electromagnetics, acoustics, and optics, there is significant interest in understanding systems that are not reciprocal, or exhibit non-reciprocity. However, most studies on non-reciprocity have occurred in bulk-scale structures for dynamic problems involving time reversal symmetry. As a result, little is known about the mechanisms governing static non-reciprocal responses, particularly in atomically-thin two-dimensional materials like graphene. Here, we use classical atomistic simulations to demonstrate that out-of-plane ripples, which are intrinsic to graphene, enable significant, multiple orders of magnitude enhancements in the statically non-reciprocal response of graphene metamaterials. Specifically, we find that a striking interplay between the ripples and the stress fields that are induced in the metamaterials due to their geometry impacts the displacements that are transmitted by the metamaterial, thus leading to a significantly enhanced static non-reciprocal response. This study thus demonstrates the potential of two-dimensional mechanical metamaterials for symmetry-breaking applications.

The field of topological mechanics has recently emerged due to the interest in robustly transporting various types of energy in a flaw and defect-insensitive fashion. While there have been a significant number of studies based on discovering and proposing topological materials and structures, very few have focused on tuning the resulting topological bandgaps, which is critical because the bandgap frequency is fixed once the structure has been fabricated. Here, we perform both lattice dynamical calculations and molecular dynamical simulations to investigate strain effects on the phononic topological bandgaps in two-dimensional monolayer hexagonal boron nitride. Our studies demonstrate that while the topologically protected phononic bandgaps are not closed even for severely deformed hexagonal boron nitride, and are relatively insensitive to uniaxial tension and shear strains, the position of the frequency gap can be efficiently tuned in a wide range through the application of biaxial strains. Overall, this work thus demonstrates that topological phonons are robust against the effects of mechanical strain engineering, and sheds light on the tunability of the topological bandgaps in nanomaterials., Journal of Applied Physics, accepted

Under mechanical loading, crystalline solids deform elastically, and subsequently yield and fail via plastic deformation. Thus crystalline materials experience two mechanical regimes: elasticity and plasticity. Here, we provide numerical and theoretical evidence to show that metal nanoplates exhibit an intermediate mechanical regime that occurs between elasticity and plasticity, which we call the elastic instability regime. The elastic instability regime begins with a decrease in stress, during which the nanoplates fail via global, and not local, deformation mechanisms that are distinctly different from traditional dislocation-mediated plasticity. Because the nanoplates fail via elastic instability, the governing strength criterion is the ideal strength, rather than the yield strength, and as a result, we observe a unique ``smaller is weaker'' trend. We develop a simple surface-stress-based analytic model to predict the ideal strength of the metal nanoplates, which accurately reproduces the smaller is weaker behavior observed in the atomistic simulations.

The distinguishing structural feature of single-layer black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger-Weber potential for single-layer black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layer black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing of the edge stress-induced bending of single-layer black phosphorus that has been reported in ab initio calculations., Nanoscale, published

An actin filament is an essential cytoskeleton protein in a cell. Various proteins bind to actin for cell functions such as migration, division, and shape control. ADF/cofilin is a protein that severs actin filaments and is related to their dynamics. Actin is known to have excellent mechanical properties. Binding cofilin reduces its mechanical properties, and is related to the severing process. In this research, we applied a coarse-grained molecular dynamics simulation (CGMD) method to obtain actin filaments and cofilin-bound actin (cofilactin) filaments. Using these two obtained models, we constructed an elastic network model-based structure and conducted a normal mode analysis. Based on the low-frequency normal modes of the filament structure, we applied the continuum beam theory to calculate the mechanical properties of the actin and cofilactin filaments. The CGMD method provided structurally accurate actin and cofilactin filaments in relation to the mechanical properties, which showed good agreement with the established experimental results.

We demonstrate, using both finite element simulations and a linear stability analysis, the emergence of an electro-elastocapillary Rayleigh-plateau instability in dielectric elastomer (DE) films under 2D, plane strain conditions. When subject to an electric field, the DEs exhibit a buckling instability for small elastocapillary numbers. For larger elastocapillary numbers, the DEs instead exhibit the Rayleigh-plateau instability. The stability analysis demonstrates the critical effect of the electric field in causing the Rayleigh-plateau instability, which cannot be induced solely by surface tension in DE films. Overall, this work demonstrates the effects of geometry, boundary conditions, and multi-physical coupling on a new example of Rayleigh-plateau instability in soft solids.

In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The CG potentials for nanotubes and polymer chains are calibrated using the strain energy conservation between CG models and full atomistic systems. The applicability and efficiency of the CG model in predicting the elastic properties of CNT/polymer composites are evaluated through verification processes with molecular simulations. The simulation results reveal that the CG model is able to estimate the mechanical properties of the nanocomposites with high accuracy and low computational cost. The effect of the volume fraction of CNT reinforcements on the Young's modulus of the nanocomposites is investigated. The application of the method in the modeling of large unit cells with randomly distributed CNT reinforcements is examined. The established CG model will enable the simulation of reinforced polymer matrix composites across a wide range of length scales from nano to mesoscale.

Short-fiber-reinforced polymer composites are increasingly used in engineering applications and industrial products owing to their unique combination of superior mechanical properties, and relatively easy and low cost manufacturing process. The mechanical behavior of short carbon nanotube (CNT) polymer composites, however, remains poorly understood due to size and time limitations of experiments and atomistic simulations. To address this issue, the tensile fracture behavior of short CNT reinforced poly (methyl methacrylate) (PMMA) matrix composites is investigated using a coarse-grained (CG) model. The reliability of the CG model is demonstrated by reproducing experimental results on the stress-stain behavior of the polymer material. The effect of the nanotube weight fraction on the mechanical properties, i.e. the Young's modulus, yield strength,tensile strength and critical strain, of the CNT/polymer composites is studied in detail. The dependence of the mechanical properties of the composites on the orientation and length-to-diameter aspect ratio of nanotube reinforcements is also examined., Comment: arXiv admin note: text overlap with arXiv:1704.01451

Topological insulators (TIs) have recently received significant attention due to the promise of lossless transport of various types of energy. Despite this interest, one outstanding issue is that the topological bandgap and the frequencies that are topologically permitted are typically fixed once the topological structure has been designed and fabricated. Therefore, an open and unresolved question concerns the ability to actively tune both the bandgap magnitude, as well as the frequencies, for which the energy is topologically protected. In this work, we report a mechanically tunable phononic TI using an acoustic analog of the quantum valley Hall effect. We propose a phononic crystal comprised of a soft, hyperelastic material where the phononic band structure is modulated through large deformation of the structure. In doing so, space-inversion symmetry can be broken, which leads to a phase transition between two topologically-contrasted states and the emergence of topologically-protected interface modes according to bulk-edge correspondence. We further demonstrate the robustness of this topological protection of the edge state along the interface, which demonstrates that mechanical deformation can be used to effectively tailor and tune the topological properties of elastic structures.

Researchers have recently discovered ultrastrong and ductile behavior of Au nanowires (NWs) through long-ranged coherent-twin-propagation. An elusive but fundamentally important question arises whether the size and surface effects impact the twin propagation behavior with a decreasing diameter. In this work, we demonstrate size-dependent strength behavior of ultrastrong and ductile metallic NWs. For Au, Pd, and AuPd NWs, high ductility of about 50% is observed through coherent twin propagation, which occurs by a concurrent reorientation of the bounding surfaces from {111} to {100}. Importantly, the ductility is not reduced with an increase in strength, while the twin propagation stress dramatically increases with decreasing NW diameter from 250 to 40 nm. Furthermore, we find that the power-law exponent describing the twin propagation stress is fundamentally different from the exponent describing the size-dependence of the yield strength. Specifically, the inverse diameter-dependence of the twin propagation stress is directly attributed to surface reorientation, which can be captured by a surface energy differential model. Our work further highlights the fundamental role that surface reorientations play in enhancing the size-dependent mechanical behavior and properties of metal NWs that imply the feasibility of high efficiency mechanical energy storage devices suggested before.

We present a computational, atomistic electrodynamics investigation of the effects of planar defects on the optical properties of silver nanocubes, where the planar defects we considered are different surface orientations, twins, partial dislocations, and full dislocations. We find that for nanocubes smaller than about 3 nm, the optical response is very sensitive to the specific surface structure resulting from the defects. However, the sensitivity, as measured by shifts in the plasmon resonance wavelength, is strongly reduced at larger sizes because of the decreasing importance of surface effects even when the majority of the atomic deformation due to the crystal defects is contained within the interior of the nanocube. Overall, this study suggests that the effects of individual crystalline defects on the optical properties of nanostructures can be safely ignored for nanostructure sizes larger than about 5 nm.

We present a dynamic finite element formulation for dielectric elastomers that significantly alleviates the problem of volumetric locking that occurs due to the incompressible nature of the elastomers. We accomplish this by modifying the Q1P0 formulation of Simo et al. [1] , and adapting it to the electromechanical coupling that occurs in dielectric elastomers. We demonstrate that volumetric locking has a significant impact on the critical electric fields that are necessary to induce electromechanical instabilities such as creasing and cratering in dielectric elastomers, and that the locking effects are most severe in problems related to recent experiments that involve significant constraints upon the deformation of the elastomers. We then compare the results using the new Q1P0 formulation to that obtained using standard 8-node linear and 27-node quadratic hexahedral elements to demonstrate the capability of the proposed approach. Finally, direct comparison to the recent experimental work on the creasing instability on dielectric polymer surface by Wang et al. [2] is presented. The present formulation demonstrates good agreement to experiment for not only the critical electric field for the onset of the creasing instability, but also the experimentally observed average spacing between the creases.

We present a computational study of the effects of viscoelasticity on the electromechanical behavior of dielectric elastomers. A dynamic, finite deformation finite element formulation for dielectric elastomers is developed that incorporates the effects of viscoelasticity using the nonlinear viscoelasticity theory previously proposed by Reese and Govindjee. The finite element model features a three-field Q1P0 formulation to alleviate volumetric locking effects caused by material incompressibility. We apply the formulation to first perform a fundamental examination of the effects of the viscoelastic deviatoric and volumetric response on dielectric elastomers undergoing homogeneous deformation. Specifically, we evaluate the effects of the shear and bulk relaxation times on the electromechanical instability, and demonstrate that while the bulk relaxation time has a negligible impact, the shear relaxation time substantially increases the critical electric field needed to induce electromechanical instability. We also demonstrate a significant increase in the critical voltage needed to induce electromechanical instability in the presence of a distribution of relaxation times, compared to a single relaxation time, where the former is more representative of viscoelastic behavior of polymers. We then study the effects of viscoelasticity on crack-like electromechanical instabilities that have recently been observed in constrained dielectric films with a small hole containing a conductive liquid. Viscoelasticity is shown again to not only significantly increase the critical electric field to induce the electromechanical instability, but also to substantially reduce the crack propagation speeds in the elastomer.

We present a theoretical model to calculate the flexural rigidity of nanowires from three-dimensional elasticity theory that incorporates the effects of surface stress and surface elasticity. The unique features of the model are that it incorporates, through the second moment, the heterogeneous nature of elasticity across the nanowire cross section, and that it accounts for transverse surface-stress-induced relaxation strains. The model is validated by comparison to benchmark atomistic calculations, existing one-dimensional surface elasticity theories based on the Young–Laplace equation, and also three-dimensional surface elasticity theories that assume homogeneous elastic properties across the nanowire cross section via three examples: surface-stress-induced axial relaxation, resonant properties of unstrained, strained and top-down nanowires, and buckling of nanowires. It is clearly demonstrated that the one-dimensional Young–Laplace models lead to errors of varying degrees for all of the boundary value problems considered because they do not account for transverse surface stress effects, and it is also shown that the Young–Laplace model results from a specific approximation of the proposed formulation. The three-dimensional surface elasticity model of Dingreville et al. (2005) is found to be more accurate than the Young–Laplace model, though both lose accuracy for ultrasmall ( 5 nm diameter) nanowires where the heterogeneous nature of the cross section elasticity becomes important. Overall, the present work demonstrates that continuum mechanics can be utilized to study the elastic and mechanical behavior and properties of ultrasmall nanowires if surface elastic contributions to the heterogeneous flexural rigidity are accounted for.

Dielectric elastomers are a class of soft, active materials that have recently gained significant interest due to the fact that they can be electrostatically actuated into undergoing extremely large deformations. An ongoing challenge has been the development of robust and accurate computational models for elastomers, particularly those that can capture electromechanical instabilities that limit the performance of elastomers such as creasing, wrinkling, and snap-through. I discuss in this work a recently developed finite element model for elastomers that is dynamic, nonlinear, and fully electromechanically coupled. The model also significantly alleviates volumetric locking due that arises due to the incompressible nature of the elastomers, and incorporates viscoelasticity within a finite deformation framework. Numerical examples are shown that demonstrate the performance of the proposed method in capturing electromechanical instabilities (snap-through, creasing, cratering, wrinkling) that have been observed experimentally.

The Poisson's ratio characterizes the resultant strain in the lateral direction for a material under longitudinal deformation. Though negative Poisson's ratios (NPR) are theoretically possible within continuum elasticity, they are most frequently observed in engineered materials and structures, as they are not intrinsic to many materials. In this work, we report NPR in single-layer graphene ribbons, which results from the compressive edge stress induced warping of the edges. The effect is robust, as the NPR is observed for graphene ribbons with widths smaller than about 10 nm, and for tensile strains smaller than about 0.5%, with NPR values reaching as large as -1.51. The NPR is explained analytically using an inclined plate model, which is able to predict the Poisson's ratio for graphene sheets of arbitrary size. The inclined plate model demonstrates that the NPR is governed by the interplay between the width (a bulk property), and the warping amplitude of the edge (an edge property), which eventually yields a phase diagram determining the sign of the Poisson's ratio as a function of the graphene geometry., Comment: 4 figures

Group-IV monochalcogenides are a family of two-dimensional puckered materials with an orthorhombic structure that is comprised of polar layers. In this article, we use first principles calculations to show the multistability of monolayer SnS and GeSe, two prototype materials where the direction of the puckering can be switched by application of tensile stress or electric field. Furthermore, the two inequivalent valleys in momentum space, which are dictated by the puckering orientation, can be excited selectively using linearly polarized light, and this provides an additional tool to identify the polarization direction. Our findings suggest that SnS and GeSe monolayers may have observable ferroelectricity and multistability, with potential applications in information storage.

In the present work, we have applied recently developed nonlinear multiscale finite element techniques which account for nanoscale surface stress and surface elastic effects to investigate the elastic properties of silicon nanowires as obtained through bending deformation. The numerical results are used to clarify the factors underlying the current disconnect between atomistic simulations and experiments as to the nanowire sizes at which deviation from bulk elastic properties due to surface effects are observed. In particular, we demonstrate that when nanowires with aspect ratios (defined as the axial length divided by the square cross sectional length) larger than about 15 are considered, the elastic softening that has been observed experimentally for larger (i.e. >20nm diameter) nanowires is observed. In contrast, when smaller aspect ratios are considered, very little deviation from the bulk elastic properties are observed, in agreement with existing atomistic calculations. Furthermore, we demonstrate that the elastic softening is strongly boundary condition dependent, where fixed/fixed silicon nanowires exhibit a strong aspect ratio-dependent softening, while little variation in the elastic properties of fixed/free nanowires are observed. Comparisons are made with existing surface elastic theories and experiments to bring further insights into the boundary condition dependence in elastic properties.

The objective of this paper is to quantify how nanoscale surface stresses impact the critical buckling strains of silicon nanowires. These insights are gained by using nonlinear finite element calculations based upon a multiscale, finite deformation constitutive model that incorporates nanoscale surface stress and surface elastic effects to study the buckling behavior of silicon nanowires that have cross sectional dimensions between 10 and 25 nm under axial compressive loading. The key finding is that, in contrast to existing surface elasticity solutions, the critical buckling strains are found to show little deviation from the classical bulk Euler solution. The present results suggest that accounting for axial strain relaxation due to surface stresses may be necessary to improve the accuracy and predictive capability of analytic linear surface elastic theories.

We present a new finite deformation, dynamic finite element model that incorporates surface tension to capture elastocapillary effects on the electromechanical deformation of dielectric elastomers. We demonstrate the significant effect that surface tension can have on the deformation of dielectric elastomers through three numerical examples: (1) surface tension effects on the deformation of single finite elements with homogeneous and inhomogeneous boundary conditions; (2) surface tension effects on instabilities in constrained dielectric elastomer films, and (3) surface tension effects on bursting drops in solid dielectrics. Generally, we find that surface tension creates a barrier to instability nucleation. Specifically, we find in agreement with recent experimental studies of constrained dielectric elastomer films a transition in the surface instability mechanism depending on the elastocapillary length. The present results indicate that the proposed methodology may be beneficial in studying the electromechanical deformation and instabilities for dielectric elastomers in the presence of surface tension.

We report the results of classical molecular dynamics simulations focused on studying the mechanical properties of MoS$_{2}$ kirigami. Several different kirigami structures were studied based upon two simple non-dimensional parameters, which are related to the density of cuts, as well as the ratio of the overlapping cut length to the nanoribbon length. Our key finding is significant enhancements in tensile yield (by a factor of four) and fracture strains (by a factor of six) as compared to pristine MoS$_{2}$ nanoribbons. These results in conjunction with recent results on graphene suggest that the kirigami approach may be a generally useful one for enhancing the ductility of two-dimensional nanomaterials.

The objective of this paper is to examine the instability characteristics of both a bulk FCC crystal and a (100) surface of an FCC crystal under uniaxial stretching along a 〈100〉 direction using an atomistic-based nonlocal instability criterion. By comparison to benchmark atomistic simulations, we demonstrate that for both the FCC bulk and (100) surface, about 5000–10,000 atoms are required in order to obtain an accurate converged value for the instability strain and a converged instability mode. The instability modes are fundamentally different at the surface as compared to the bulk, but in both cases a strong dependence of the instability mode on the number of atoms that are allowed to participate in the instability process is observed. In addition, the nonlocal instability criterion enables us to determine the total number of atoms, and thus the total volume occupied by these atoms, that participate in the defect nucleation process for both cases. We find that this defect participation volume converges as the number of atoms increases for both the bulk and surface, and that the defect participation volume of the surface is smaller than that of the bulk. Overall, the present results demonstrate both the necessity and utility of nonlocal instability criteria in predicting instability and subsequent failure of both bulk and surface-dominated nanomaterials.