Horacio D. Espinosa

Measurements of near-ultimate strength for multiwalled carbon nanotubes and irradiation-induced crosslinking improvements

The excellent mechanical properties of carbon nanotubes are being exploited in a growing number of applications from ballistic armour to nanoelectronics. However, measurements of these properties have not achieved the values predicted by theory due to a combination of artifacts introduced during sample preparation and inadequate measurements. Here we report multiwalled carbon nanotubes with a mean fracture strength >100 GPa, which exceeds earlier observations by a factor of approximately three. These results are in excellent agreement with quantum-mechanical estimates for nanotubes containing only an occasional vacancy defect, and are approximately 80% of the values expected for defect-free tubes. This performance is made possible by omitting chemical treatments from the sample preparation process, thus avoiding the formation of defects. High-resolution imaging was used to directly determine the number of fractured shells and the chirality of the outer shell. Electron irradiation at 200 keV for 10, 100 and 1,800 s led to improvements in the maximum sustainable loads by factors of 2.4, 7.9 and 11.6 compared with non-irradiated samples of similar diameter. This effect is attributed to crosslinking between the shells. Computer simulations also illustrate the effects of various irradiation-induced crosslinking defects on load sharing between the shells.

Elasticity Size Effects in ZnO Nanowires−A Combined Experimental-Computational Approach

Understanding the mechanical properties of nanowires made of semiconducting materials is central to their application in nano devices. This work presents an experimental and computational approach to unambiguously quantify size effects on the Youngs modulus, E, of ZnO nanowires and interpret the origin of the scaling. A micromechanical system (MEMS) based nanoscale material testing system is used in situ a transmission electron microscope to measure the Youngs modulus of [0001] oriented ZnO nanowires as a function of wire diameter. It is found that E increases from approximately 140 to 160 GPa as the nanowire diameter decreases from 80 to 20 nm. For larger wires, a Youngs modulus of approximately 140 GPa, consistent with the modulus of bulk ZnO, is observed. Molecular dynamics simulations are carried out to model ZnO nanowires of diameters up to 20 nm. The computational results demonstrate similar size dependence, complementing the experimental findings, and reveal that the observed size effect is an outcome of surface reconstruction together with long-range ionic interactions.

A grain level model for the study of failure initiation and evolution in polycrystalline brittle materials. Part I: Theory and numerical implementation

Abstract A model is presented to analyze material microstructures subjected to quasi-static and dynamic loading. A representative volume element (RVE) composed of a set of grains is analyzed with special consideration to the size distribution, morphology, chemical phases, and presence and location of initial defects. Stochastic effects are considered in relation to grain boundary strength and toughness. Thermo-mechanical coupling is included in the model so that the evolution of stress induced microcracking, from the material fabrication stage, can be captured. Intergranular cracking is modeled by means of interface cohesive laws motivated by the physics of breaking of atomic bonds or grain boundary sliding by atomic diffusion. Several cohesive laws are presented and their advantages in numerical simulations are discussed. In particular, cohesive laws simulating grain boundary cracking and sliding, or shearing, are proposed. The equations governing the problem, as well as their computer implementation, are presented with special emphasis on selection of cohesive law parameters and time step used in the integration procedure. This feature is very important to avoid spurious effects, such as the addition of artificial flexibility in the computational cell. We illustrate this feature through simulations of alumina microstructures reported in part II of this work. A technique for quantifying microcrack density, which can be used in the formulation of continuum micromechanical models, is addressed in this analysis. The density is assessed spatially and temporally to account for damage anisotropy and evolution. Although this feature has not been fully exploited yet, with the continuous development of cheaper and more powerful parallel computers, the model is expected to be particularly relevant to those interested in developing new heterogeneous materials and their constitutive modeling. Stochastic effects and other material design variables, although difficult and expensive to obtain experimentally, will be easily assessed numerically by Monte Carlo grain level simulations. In particular, extension to three-dimensional simulations of RVEs will become feasible.

Nanoelectromechanical contact switches

Nanoelectromechanical (NEM) switches are similar to conventional semiconductor switches in that they can be used as relays, transistors, logic devices and sensors. However, the operating principles of NEM switches and semiconductor switches are fundamentally different. These differences give NEM switches an advantage over semiconductor switches in some applications--for example, NEM switches perform much better in extreme environments--but semiconductor switches benefit from a much superior manufacturing infrastructure. Here we review the potential of NEM-switch technologies to complement or selectively replace conventional complementary metal-oxide semiconductor technology, and identify the challenges involved in the large-scale manufacture of a representative set of NEM-based devices.

Tablet-level origin of toughening in abalone shells and translation to synthetic composite materials

Nacre, the iridescent material in seashells, is one of many natural materials employing hierarchical structures to achieve high strength and toughness from relatively weak constituents. Incorporating these structures into composites is appealing as conventional engineering materials often sacrifice strength to improve toughness. Researchers hypothesize that nacres toughness originates within its brick-and-mortar-like microstructure. Under loading, bricks slide relative to each other, propagating inelastic deformation over millimeter length scales. This leads to orders-of-magnitude increase in toughness. Here, we use in situ atomic force microscopy fracture experiments and digital image correlation to quantitatively prove that brick morphology (waviness) leads to transverse dilation and subsequent interfacial hardening during sliding, a previously hypothesized dominant toughening mechanism in nacre. By replicating this mechanism in a scaled-up model synthetic material, we find that it indeed leads to major improvements in energy dissipation. Ultimately, lessons from this investigation may be key to realizing the immense potential of widely pursued nanocomposites.

Grain level analysis of crack initiation and propagation in brittle materials

A study on the accuracy of cohesive models for capturing dynamic fragmentation of ceramic microstructures is presented. The investigation consists of a combined experimental/numerical approach in which microcracking and damage kinetics are examined by means of plate impact recovery experiments. The numerical analysis is based on a 2-D micromechanical stochastic finite element analysis. The model incorporates a cohesive law to capture microcrack initiation, propagation and coalescence, as well as crack interaction and branching, as a natural outcome of the calculated material response. The stochasticity of the microfracture process is modeled by introducing a Weibull distribution of interfacial strength at grain boundaries. This model accounts for randomness in grain orientation, and the existence of chemical impurities and glassy phase at grain boundaries. Representative volume elements (RVE) of ceramic microstructure with different grain size and shape distributions are considered to account for features observed in real microstructures. Normal plate impact velocity histories are used not only to identify model parameters, but also to determine under what conditions the model captures failure mechanisms experimentally observed. The analyses show that in order to capture damage kinetics a particular distribution of grain boundary strength and detailed modeling of grain morphology are required. Simulated microcrack patterns and velocity histories have been found to be in a good agreement with the experimental observations only when the right grain morphology and model parameters are chosen. It has been found that the addition of rate effects to the cohesive model results in microcrack diffusion not observed experimentally.

Giant Piezoelectric Size Effects in Zinc Oxide and Gallium Nitride Nanowires. A First Principles Investigation

Nanowires made of materials with noncentrosymmetric crystal structure are under investigation for their piezoelectric properties and suitability as building blocks for next-generation self-powered nanodevices. In this work, we investigate the size dependence of piezoelectric coefficients in nanowires of two such materials - zinc oxide and gallium nitride. Nanowires, oriented along their polar axis, ranging from 0.6 to 2.4 nm in diameter were modeled quantum mechanically. A giant piezoelectric size effect is identified for both GaN and ZnO nanowires. However, GaN exhibits a larger and more extended size dependence than ZnO. The observed size effect is discussed in the context of charge redistribution near the free surfaces leading to changes in local polarization. The study reveals that local changes in polarization and reduction of unit cell volume with respect to bulk values lead to the observed size effect. These results have strong implication in the field of energy harvesting, as piezoelectric voltage output scales with the piezoelectric coefficient.

A Review of Mechanical and Electromechanical Properties of Piezoelectric Nanowires

Piezoelectric nanowires are promising building blocks in nanoelectronic, sensing, actuation and nanogenerator systems. In spite of great progress in synthesis methods, quantitative mechanical and electromechanical characterization of these nanostructures is still limited. In this article, the state-of-the art in experimental and computational studies of mechanical and electromechanical properties of piezoelectric nanowires is reviewed with an emphasis on size effects. The review covers existing characterization and analysis methods and summarizes data reported in the literature. It also provides an assessment of research needs and opportunities. Throughout the discussion, the importance of coupling experimental and computational studies is highlighted. This is crucial for obtaining unambiguous size effects of nanowire properties, which truly reflect the effect of scaling rather than a particular synthesis route. We show that such a combined approach is critical to establish synthesis-structure-property relations that will pave the way for optimal usage of piezoelectric nanowires.

Materials science and fabrication processes for a new MEMS technology based on ultrananocrystalline diamond thin films

Most MEMS devices are currently based on silicon because of the available surface machining technology. However, Si has poor mechanical and tribological properties which makes it difficult to produce high performance Si based MEMS devices that could work reliably, particularly in harsh environments; diamond, as a superhard material with high mechanical strength, exceptional chemical inertness, outstanding thermal stability and superior tribological performance, could be an ideal material for MEMS. A key challenge for diamond MEMS is the integration of diamond films with other materials. Conventional CVD thin film deposition methods produce diamond films with large grains, high internal stress, poor intergranular adhesion and very rough surfaces, and are consequently ill-suited for MEMS applications. Diamond-like films offer an alternative, but are deposited using physical vapour deposition methods unsuitable for conformal deposition on high aspect ratio features, and generally they do not exhibit the outstanding mechanical properties of diamond. We describe a new ultrananocrystalline diamond (UNCD) film technology based on a microwave plasma technique using argon plasma chemistries that produce UNCD films with morphological and mechanical properties that are ideally suited for producing reliable MEMS devices. We have developed lithographic techniques for the fabrication of UNCD MEMS components, including cantilevers and multilevel devices, acting as precursors to micro-bearings and gears, making UNCD a promising material for the development of high performance MEMS devices. We also review the mechanical, tribological, electronic transport, chemical and biocompatibility properties of UNCD, which make this an ideal material for reliable, long endurance MEMS device use.

A finite deformation continuum\discrete model for the description of fragmentation and damage in brittle materials

Abstract A dynamic finite element analysis of large displacements, high strain rate deformation behavior of brittle materials is presented in total Lagrangian coordinates. A continuum\discrete damage model capable of capturing fragmentation at two size scales is derived by combining a continuum damage model and a discrete damage model for brittle failure. It is assumed that size and distribution of potential fragments are known a priori, through either experimental findings or materials properties, and that macrocracks can nucleate and propagate along the boundaries of these potential fragments. The finite deformation continuum multiple-plane microcracking damage model accounts for microcracks within fragments. Interface elements, with cohesive strength and reversible unloading before debonding, between potential fragments describe the initiation of macrocracks, their propagation, and coalescence leading to the formation of discrete fragments. A surface-defined multibody contact algorithm with velocity dependent friction is used to describe the interaction between fragments and large relative sliding between them. The finite element equations of motion are integrated explicitly using a variable time step. Outputs are taken at discrete time intervals to study material failure in detail. The continuum\discrete damage model and the discrete fragmentation model, employing interface elements alone, are used to simulate a ceramic rod on rod impact. Stress wave attenuation, fragmentation pattern, and overall failure behavior, obtained from the analyses using the two models, are compared with the experimental results and photographs of the failing rod. The results show that the continuum\discrete model captures the stress attenuation and rod pulverization in agreement with the experimental observations while the pure discrete model underpredicts stress attenuation when the same potential fragment size is utilized. Further analyses are carried out to study the effect of potential fragment size and friction between sliding fragments. It is found that compared with the continuum\discrete damage model, the discrete fragmentation model is more sensitive to the multi-body discretization.