A Review on Mechanics and Mechanical Properties of 2D Materials - Graphene and Beyond

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

Study on the Mechanical Properties of Carbon Nanotube Coated‒Fiber Multi-Scale (CCFM) Hybrid Composites

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Advanced Mechanical Modeling of Nanomaterials and Nanostructures

This reprint presents a collection of contributions on the application of high-performing computational strategies and enhanced theoretical formulations to solve a wide variety of linear or nonlinear problems in a multiphysical sense, together with different experimental studies

Numerical Modeling and Characterization of Vertically Aligned Carbon Nanotube Arrays

Since their discoveries, carbon nanotubes have been widely studied, but mostly in the forms of 1D individual carbon nanotube (CNT). From practical application point of view, it is highly desirable to produce carbon nanotubes in large scales. This has resulted in a new class of carbon nanotube material, called the vertically aligned carbon nanotube arrays (VA-CNTs). To date, our ability to design and model this complex material is still limited. The classical molecular mechanics methods used to model individual CNTs are not applicable to the modeling of VA-CNT structures due to the significant computational efforts required. This research is to develop efficient structural mechanics approaches to design, model and characterize the mechanical responses of the VA-CNTs. The structural beam and shell mechanics are generally applicable to the well aligned VA-CNTs prepared by template synthesis while the structural solid elements are more applicable to much complex, super-long VA-CNTs from template-free synthesis. VA-CNTs are also highly “tunable” from the structure standpoint. The architectures and geometric parameters of the VA-CNTs have been thoroughly examined, including tube configuration, tube diameter, tube height, nanotube array density, tube distribution pattern, among many other factors. Overall, the structural mechanics approaches are simple and robust methods for design and characterization of these novel carbon nanomaterial

Multi-Scale Modeling of Mechanical and Electrochemical Properties of 1D and 2D Nanomaterials, Application in Battery Energy Storage Systems

Material properties play a critical role in durable products manufacturing. Estimation of the precise characteristics in different scales requires complex and expensive experimental measurements. Potentially, computational methods can provide a platform to determine the fundamental properties before the final experiment. Multi-scale computational modeling leads to the modeling of the various time, and length scales include nano, micro, meso, and macro scales. These scales can be modeled separately or in correlation with coarser scales. Depend on the interested scales modeling, the right selection of multi-scale methods leads to reliable results and affordable computational cost. The present dissertation deals with the problems in various length and time scales using computational methods include density functional theory (DFT), molecular mechanics (MM), molecular dynamics (MD), and finite element (FE) methods. Physical and chemical interactions in lower scales determine the coarser scale properties. Particles interaction modeling and exploring fundamental properties are significant challenges of computational science. Downscale modelings need more computational effort due to a large number of interacted atoms/particles. To deal with this problem and bring up a fine-scale (nano) as a coarse-scale (macro) problem, we extended an atomic-continuum framework. The discrete atomic models solve as a continuum problem using the computationally efficient FE method. MM or force field method based on a set of assumptions approximates a solution on the atomic scale. In this method, atoms and bonds model as a harmonic oscillator with a system of mass and springs. The negative gradient of the potential energy equal to the forces on each atom. In this way, each bond's total potential energy includes bonded, and non-bonded energies are simulated as equivalent structural strain energies. Finally, the chemical nature of the atomic bond is modeled as a piezoelectric beam element that solves by the FE method. Exploring novel materials with unique properties is a demand for various industrial applications. During the last decade, many two-dimensional (2D) materials have been synthesized and shown outstanding properties. Investigation of the probable defects during the formation/fabrication process and studying their strength under severe service life are the critical tasks to explore performance prospects. We studied various defects include nano crack, notch, and point vacancy (Stone-Wales defect) defects employing MD analysis. Classical MD has been used to simulate a considerable amount of molecules at micro-, and meso- scales. Pristine and defective nanosheet structures considered under the uniaxial tensile loading at various temperatures using open-source LAMMPS codes. The results were visualized with the open-source software of OVITO and VMD. Quantum based first principle calculations have been conducting at electronic scales and known as the most accurate Ab initio methods. However, they are computationally expensive to apply for large systems. We used density functional theory (DFT) to estimate the mechanical and electrochemical response of the 2D materials. Many-body Schrödinger's equation describes the motion and interactions of the solid-state particles. Solid describes as a system of positive nuclei and negative electrons, all electromagnetically interacting with each other, where the wave function theory describes the quantum state of the set of particles. However, dealing with the 3N coordinates of the electrons, nuclei, and N coordinates of the electrons spin components makes the governing equation unsolvable for just a few interacted atoms. Some assumptions and theories like Born Oppenheimer and Hartree-Fock mean-field and Hohenberg-Kohn theories are needed to treat with this equation. First, Born Oppenheimer approximation reduces it to the only electronic coordinates. Then Kohn and Sham, based on Hartree-Fock and Hohenberg-Kohn theories, assumed an equivalent fictitious non-interacting electrons system as an electron density functional such that their ground state energies are equal to a set of interacting electrons. Exchange-correlation energy functionals are responsible for satisfying the equivalency between both systems. The exact form of the exchange-correlation functional is not known. However, there are widely used methods to derive functionals like local density approximation (LDA), Generalized gradient approximation (GGA), and hybrid functionals (e.g., B3LYP). In our study, DFT performed using VASP codes within the GGA/PBE approximation, and visualization/post-processing of the results realized via open-source software of VESTA. The extensive DFT calculations are conducted 2D nanomaterials prospects as anode/cathode electrode materials for batteries. Metal-ion batteries' performance strongly depends on the design of novel electrode material. Two-dimensional (2D) materials have developed a remarkable interest in using as an electrode in battery cells due to their excellent properties. Desirable battery energy storage systems (BESS) must satisfy the high energy density, safe operation, and efficient production costs. Batteries have been using in electronic devices and provide a solution to the environmental issues and store the discontinuous energies generated from renewable wind or solar power plants. Therefore, exploring optimal electrode materials can improve storage capacity and charging/discharging rates, leading to the design of advanced batteries. Our results in multiple scales highlight not only the proposed and employed methods' efficiencies but also promising prospect of recently synthesized nanomaterials and their applications as an anode material. In this way, first, a novel approach developed for the modeling of the 1D nanotube as a continuum piezoelectric beam element. The results converged and matched closely with those from experiments and other more complex models. Then mechanical properties of nanosheets estimated and the failure mechanisms results provide a useful guide for further use in prospect applications. Our results indicated a comprehensive and useful vision concerning the mechanical properties of nanosheets with/without defects. Finally, mechanical and electrochemical properties of the several 2D nanomaterials are explored for the first time—their application performance as an anode material illustrates high potentials in manufacturing super-stretchable and ultrahigh-capacity battery energy storage systems (BESS). Our results exhibited better performance in comparison to the available commercial anode materials

Carbon Nano Tubes (CNTS) for the development of high-performance and smart composites.

Los nanotubos de carbono han atraído una enorme atención en los últimos años debido a sus propiedades multifuncionales sobresalientes. Un número cada vez mayor de trabajos de investigación de primera línea centran su interés en la búsqueda de aplicaciones prácticas que den uso de las notables propiedades de los nanotubos de carbono, incluyendo una elevada resistencia mecánica, propiedades piezorestivas, alta conductividad eléctrica, ligereza, excelente estabilidad química y térmica. En concreto, los estudios más recientes plantean dos grandes ramas de aplicación: fabricación de estructuras aligeradas de alta resistencia, y desarrollo de estructuras inteligentes. Con respecto a la primera línea de aplicación, el desarrollo de materiales compuestos ligeros de alta resistencia conecta con la creciente tendencia de la ingeniería estructural a incorporar materiales compuestos innovadores. Ejemplos recientes como el avión comercial Boeing 787, en el que la mitad del peso fue diseñado con materiales compuestos, predicen un futuro auspicioso para los nanotubos de carbono en la ingeniería aeronáutica. Sin embargo, aún resulta más interesante el comportamiento piezorresistivo de los compuestos reforzados con nanotubos de carbono, ya que posibilita la creación de estructuras que no sólo presentan altas capacidades portantes y reducido peso específico, sino que también ofrecen capacidades de auto-detección de deformaciones. Cuando el material se ve sometido a una deformación externa, en virtud de dicha propiedad piezoresistiva, la conductividad eléctrica varía de modo que es posible correlacionar su respuesta eléctrica con el campo deformacional aplicado. Estas propiedades multifuncionales entroncan con el nuevo paradigma de la Vigilancia de la Salud Estructural el cual aboga por el uso de materiales/estructuras inteligentes para resolver el problema de escalabilidad. En este contexto, la estructura o parte de ella presenta capacidades de auto-detección de tal manera que el mantenimiento basado en la condición puede llevarse a cabo sin necesidad de incluir sensores externos. En ambas líneas, la mayoría de las investigaciones han centrado el estudio en la experimentación, siendo mucho menor el número de trabajos que plantean modelos teóricos capaces de simular las propiedades mecánicas, eléctricas y electromecánicas de estos compuestos. Desde un punto de vista mecánico, existen estudios experimentales que informan acerca de los efectos perjudiciales sobre la respuesta macroscópica de aspectos micromecánicos tales como la tendencia a formar aglomerados, así como la curvatura de los nanotubos de carbono. Es por ello esencial desarrollar modelos teóricos que incorporen estos efectos y asistan al diseño de elementos estructurales reforzados con nanotubos de carbono. Respecto al estudio de las propiedades de conductividad y piezoresistividad, es esencial desarrollar formulaciones teóricas capaces de abordar la optimización de las propiedades de autodetección de deformaciones. Asimismo, es crucial comprender los diferentes mecanismos físicos que rigen la conductividad eléctrica de estos compuestos, de modo que sea posible incorporar su efecto diferencial dentro de un marco teórico. Por último, también es fundamental avanzar hacia el dominio del tiempo con el fin de desarrollar aplicaciones de vigilancia de la salud estructural basada en vibraciones. Con todo ello, los esfuerzos de esta tesis se han centrado en el modelado de las propiedades mecánicas, conductivas y electromecánicas de los compuestos reforzados con nanotubos de carbono para el desarrollo de estructuras inteligentes y de alta resistencia. Estas dos aplicaciones, a saber, compuestos de alta resistencia e inteligentes, han sido enmarcadas en el ámbito de los materiales poliméricos y de cemento, respectivamente. La razón de esta distinción se debe a la presunción de que los compuestos poliméricos pueden encontrar aplicaciones directas como paneles de fuselaje para estructuras de aeronaves, así como refuerzos mecánicos sobre estructuras pre-existentes. En cuanto al uso de nanotubos de carbono como inclusiones multifuncionales para compuestos inteligentes, tanto los materiales poliméricos como los de base cemento ofrecen una amplia gama de aplicaciones potenciales. Sin embargo, la similitud entre los compuestos de base cemento y el hormigón estructural convencional sugiere la idea de desarrollar sensores embebidos que ofrezcan una monitorización continua integrada sin comprometer a priori la durabilidad de la estructura huésped. Tanto las propiedades mecánicas como las conductivas han sido estudiadas mediante métodos de homogeneización de campo medio. Aspectos micromecánicos tales como la relación de aspecto, el contenido, la distribución de la orientación, la ondulación o la aglomeración de los nanotubos se han estudiado en detalle e incorporado al análisis de diferentes elementos estructurales. De manera similar, se han estudiado las propiedades de conductividad eléctrica y auto-detección de deformaciones bajo cargas cuasi-estáticas mediante modelos mixtos de homogenización micromecánica de Mori-Tanaka. Los principales mecanismos que gobiernan las propiedades de transporte eléctrico de estos compuestos, a saber, los efectos de túnel cuántico y la formación de canales conductores, se han incorporado por separado en las simulaciones a través de la teoría de percolación de fibras conductoras. Los resultados teóricos han sido validados con éxito mediante experimentos en condiciones de laboratorio. Finalmente, se ha desarrollado un nuevo circuito equivalente piezorresistivo/piezoeléctrico para el modelado electromecánico de materiales de base cemento reforzado con nanotubos de carbono en el dominio del tiempo. Con los experimentos como base de validación, se ha demostrado que el enfoque propuesto proporciona resultados precisos y ofrece un marco teórico apto para aplicaciones de procesamiento de señales y monitorización de la salud estructural. Se espera que el trabajo desarrollado en esta tesis pueda proporcionar herramientas valiosas que permitan profundizar en la comprensión de los principales aspectos físicos que controlan las propiedades mecánicas, eléctricas y electromecánicas de los compuestos reforzados con nanotubos de carbono. Además, se espera que los resultados presentados en esta tesis impulsen el desarrollo de materiales compuestos auto-sensibles embebidos para aplicaciones de vigilancia de la salud estructural.Carbon nanotubes have drawn enormous attention in recent years due to their outstanding multifunctional properties. A constantly growing number of works at the front line of research pursue potential applications of their remarkable physical properties, including elevated load-bearing capacity, piezoresistive properties, high electrical conductivity, lightness, and excellent chemical and thermal stability. In particular, most recent works contemplate two different application branches: manufacture of light-weight high-strength structures, and development of smart structures. With regard to the first line of application, the development of high-strength lightweight composites connects with the growing tendency of structural engineering to incorporate advanced composite materials. Recent noticeable examples such as the commercial aircraft Boeing 787, in which half of the total weight was designed with composite materials, predict an auspicious future for carbon nanotubes in aircraft structures. Nonetheless, what is even more interesting is the piezoresistive behavior of carbon nanotube-reinforced composites, which allows us to create structures that are not only high-strength and lightweight but also strain-sensitive. When the composites are subjected to external strain fields, in virtue of such piezoresistive properties, the overall electrical conductivity varies in such a way that it is possible to correlate the electrical response with the deformational state of the material. These multifunctional properties are in line with the new paradigm of Structural Health Monitoring which advocates the use of smart materials/structures to solve the scalability issue. In this context, the structure or part of it presents self-sensing capabilities in such a way that the condition-based maintenance can be conducted without necessitating external off-the-shelf sensors. In both lines, most investigations have focused on experimentation. Conversely, the number of theoretical models capable of simulating the mechanical, electrical, and electromechanical properties of these composites is still scarce. From a mechanical point of view, experiments have reported about the detrimental effects of micromechanical aspects such as agglomeration of fillers and curviness on the macroscopic properties. Hence, it is essential to develop theoretical models that allow us to include these effects and assist the design of composite structural elements. With regard to the study of the conductivity and piezoresistivity of carbon nanotube-reinforced composites, it is essential to develop theoretical formulations capable of tackling the optimization of their strain sensitivity. In addition, it is crucial to understand the different physical mechanisms that govern the electrical conductivity of these composites and include them separately in the theoretical framework. Finally, it is also fundamental to move towards the time domain in order to develop applications for vibration-based structural health monitoring. Overall, all the efforts of this thesis have been put into the modeling of the mechanical, conductive and electromechanical properties of carbon nanotube-reinforced composites for the development of high-strength and smart structures. These two applications, namely high-strength and smart composites, have been framed in the realm of polymeric and cement-based materials, respectively. The reason for this distinction is the idea that polymer composites with high load-bearing capacity can find direct applications as fuselage panels for aircraft structures, as well as mechanical reinforcements attached to pre-existing structures. With regard to the use of carbon nanotubes as fillers for smart composites, both polymer and cement-based materials offer an enormous range of potential applications. Nonetheless, the similarity between cement-based composites and regular structural concrete suggests the idea of developing continuous embedded monitoring systems without compromising the durability of the hosting structure a priori. Both mechanical and conductive properties have been studied by means of mean-field homogenization methods. Micromechanical aspects such as filler aspect ratio, content, orientation distribution, waviness or agglomeration have been studied in detail and incorporated to the analysis of different structural elements. Similarly, the electrical conductivity and strain-sensing properties of these composites under quasi-static loadings have been studied by means of mixed Mori-Tanaka micromechanics models. The main mechanisms that underlie the electrical conduction of these composites, namely quantum tunneling effects and conductive networks, have been distinguished by a percolative-type behavior. The theoretical results have been successfully validated by means of experiments under laboratory conditions. Finally, a novel piezoresistive/piezoelectric equivalent lumped circuit has been developed for the electromechanical modeling of carbon nanotube-reinforced cement-based materials in the time domain. With experiments as validating basis, the proposed approach has been shown to provide accurate results and offers a theoretical framework readily applicable to signal processing applications and structural health monitoring. The work developed in this thesis is envisaged to provide valuable tools to further the understanding of the main physical aspects that control the mechanical, electrical and electromechanical properties of composites doped with carbon nanotubes. Furthermore, it is expected to boost the development of embedded self-sensing carbon nanotube-reinforced composites for structural health monitoring applications.Premio Extraordinario de Doctorado U

Carbon-Based Smart Materials

Presents technologies and key concepts to produce suitable smart materials and intelligent structures for sensing, information and communication technology, biomedical applications (drug delivery, hyperthermia therapy), self-healing, flexible memories and construction technologies. Novel developments of environmental friendly, cost-effective and scalable production processes are discussed by experts in the field

Carbon-Based Smart Materials

Presents technologies and key concepts to produce suitable smart materials and intelligent structures for sensing, information and communication technology, biomedical applications (drug delivery, hyperthermia therapy), self-healing, flexible memories and construction technologies. Novel developments of environmental friendly, cost-effective and scalable production processes are discussed by experts in the field