Publications

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The Cohesive zone (CZ) fracture analysis techniques are used to predict the initiation of crack growth from the interface corner of an adhesively bonded butt joint. In this plane strain analysis, a thin linear elastic adhesive layer is sandwiched between rigid adherends. There is no preexisting crack in the problem analyzed, and the focus is on how the shape of the traction–separation (T–U) relationship affects the predicted joint strength. Unlike the case of a preexisting interfacial crack, the calculated results clearly indicate that the predicted joint strength depends on the shape of the T–U relationship. Most of the calculations used a rectangular T–U relationship whose shape (aspect ratio) is defined by two parameters: the interfacial strength σ* and the work of separation/unit area Γ. The principal finding of this study is that for a specified adhesive layer thickness, there is any number of σ*, Γ combinations that generate the same predicted joint strength. For each combination there is a corresponding CZ length. We developed an approximate CZ-like elasticity solution to show how such combinations arise and their connection with the CZ length.

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A simple, mode-mixity dependent toughness cohesive zone model (MDG_c CZM) is described. This phenomenological cohesive zone model has two elements. Mode I energy dissipation is defined by a traction–separation relationship that depends only on normal separation. Mode II (III) dissipation is generated by shear yielding and slip in the cohesive surface elements that lie in front of the region where mode I separation (softening) occurs. The nature of predictions made by analyses that use the MDG_c CZM is illustrated by considering the classic problem of an elastic layer loaded by rigid grips. This geometry, which models a thin adhesive bond with a long interfacial edge crack, is similar to that which has been used to measure the dependence of interfacial toughness on crack-tip mode-mixity. The calculated effective toughness vs. applied mode-mixity relationships all display a strong dependence on applied mode-mixity with the effective toughness increasing rapidly with the magnitude of the mode-mixity. The calculated relationships also show a pronounced asymmetry with respect to the applied mode-mixity. As a result, this dependence is similar to that observed experimentally, and calculated results for a glass/epoxy interface are in good agreement with published data that was generated using a test specimen of the same type as analyzed here.

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Large-scale, high-throughput production of nano-structured materials (i.e. nanomanufacturing) is a strategic area in manufacturing, with markets projected to exceed $1T by 2015. Nanomanufacturing is still in its infancy; process/product developments are costly and only touch on potential opportunities enabled by growing nanoscience discoveries. The greatest promise for high-volume manufacturing lies in age-old coating and imprinting operations. For materials with tailored nm-scale structure, imprinting/embossing must be achieved at high speeds (roll-to-roll) and/or over large areas (batch operation) with feature sizes less than 100 nm. Dispersion coatings with nanoparticles can also tailor structure through self- or directed-assembly. Layering films structured with these processes have tremendous potential for efficient manufacturing of microelectronics, photovoltaics and other topical nano-structured devices. This project is designed to perform the requisite R and D to bring Sandia's technology base in computational mechanics to bear on this scale-up problem. Project focus is enforced by addressing a promising imprinting process currently being commercialized.

This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. Under this aegis we developed new theory and a number of novel techniques to describe the fracture process at the atomic scale. These developments ranged from a material-frame connection between molecular dynamics and continuum mechanics to an atomic level J integral. Each of the developments build upon each other and culminated in a cohesive zone model derived from atomic information and verified at the continuum scale. This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. The effort is predicated on the idea that processes and information at the atomic level are missing in engineering scale simulations of fracture, and, moreover, are necessary for these simulations to be predictive. In this project we developed considerable new theory and a number of novel techniques in order to describe the fracture process at the atomic scale. Chapter 2 gives a detailed account of the material-frame connection between molecular dynamics and continuum mechanics we constructed in order to best use atomic information from solid systems. With this framework, in Chapter 3, we were able to make a direct and elegant extension of the classical J down to simulations on the scale of nanometers with a discrete atomic lattice. The technique was applied to cracks and dislocations with equal success and displayed high fidelity with expectations from continuum theory. Then, as a prelude to extension of the atomic J to finite temperatures, we explored the quasi-harmonic models as efficient and accurate surrogates of atomic lattices undergoing thermo-elastic processes (Chapter 4). With this in hand, in Chapter 5 we provide evidence that, by using the appropriate energy potential, the atomic J integral we developed is calculable and accurate at finite/room temperatures. In Chapter 6, we return in part to the fundamental efforts to connect material behavior at the atomic scale to that of the continuum. In this chapter, we devise theory that predicts the onset of instability characteristic of fracture/failure via atomic simulation. In Chapters 7 and 8, we describe the culmination of the project in connecting atomic information to continuum modeling. In these chapters we show that cohesive zone models are: (a) derivable from molecular dynamics in a robust and systematic way, and (b) when used in the more efficient continuum-level finite element technique provide results that are comparable and well-correlated with the behavior at the atomic-scale. Moreover, we show that use of these same cohesive zone elements is feasible at scales very much larger than that of the lattice. Finally, in Chapter 9 we describe our work in developing the efficient non-reflecting boundary conditions necessary to perform transient fracture and shock simulation with molecular dynamics.

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Interfacial delamination is often the critical failure mode limiting the performance of polymer/metal interfaces. Consequently methods that measure the toughness of such interfaces are of considerable interest. One approach for measuring the toughness of a polymer/metal interface is to use the stressed-overlayer test. In this test a metal substrate is coated with a sub-micron thick polymer film to create the interface of interest. An overlayer, typically a few tenths of a micron of sputtered tungsten, is then deposited on top of the polymer in such a way as to generate a very high residual compressive stress within the sputtered layer ({approx} 1-2 GPa). This highly stressed overlayer induces delamination and blister formation. The measured buckle heights and widths are then used in conjunction with a fracture mechanics analysis to infer interfacial toughness. Here we use a finite element, cohesive-zone-based, fracture analysis to perform the required interfacial crack growth simulation. This analysis shows that calculated crack growth is sensitive to the polymer layer thickness even when the layer is only 10's of nanometers thick. The inward displacement of the overlayer at the buckle edge, which is enabled by the relatively low polymer compliance, is the primary cause of differences from a rigid substrate idealization.

Film durability is a primary factor governing the use of emerging thin film flexible substrate devices where compressive stresses can lead to delamination and buckling. It is of particular concern in gold film systems found in many submicron and nanoscale applications. We are therefore studying these effects in gold on PMMA systems using compressively stressed tungsten overlayers to force interfacial failure and simulations employing cohesive zone elements to model the fracture process. Delamination and buckling occurred spontaneously following deposition with buckle morphologies that differed significantly from existing model predictions. Moreover, use of thin adhesive interlayers had no discernable effect on performance. In this presentation we will use observations and simulations to show how substrate compliance and yielding affects the susceptibility to buckling of gold films on compliant substrates. We will also compare the fracture energies and buckle morphologies of this study with those of gold films on sapphire substrates to show how changing substrate compliance affects buckle formation.