Dynamic simulations of the fracture toughness as a function of the orientation and tem- perature were carried out and compared with experimental results obtained by in-situ loading pre-cracked NiAl single crystals inside a scanning force microscope (SFM). In order to compare the simulations with the experiments the problem of the short crack with dislocations was solved for general loading and arbitrary slip line directions. The stress and strain field obtained could be directly connected to FEM calculations which allowed the examination of the stability of micro cracks at notches. The effect of different fracture conditions for biaxial loading were studied in detail.

The dynamic simulation yielded predictions of K1C, slip line length and dislocation distri- butions as a function of loading rate, temperature and orientation. These predictions were tested by in-situ loading NiAl single crystals inside a SFM at various temperatures. The local COD, slip line length and apparent dislocation distribution at the surface were measured as a function of the applied load and the temperature. The experiments clearly demonstrated that dislocations emit from the crack tip before unstable crack jumps occur. The local COD could be directly related to the number of dislocations emitted from the crack tip. With increasing temperature the number of dislocations and the local COD increased before unstable crack jumps or final fracture occurred.

Extracting full information from electronic structure calculations requires the ability to compare differences in bonding between two molecules or solids. Often these comparisons use qualitative models of the chemical bond in an unsuccessful attempt to account for subtle variations in molecular properties. Correlating electronic structure with properties requires an unambiguous and quantifiable description of the chemical bond. Here, we show that such a description is contained within the geometric properties of the charge density, which can be obtained from quantum mechanical calculations. This description is used to rationalize the previously unexplained variation in the mechanical properties of a series of ordered intermetallic alloys. The ease with which this description of chemical bonding can be applied to problems, which have defied simple bonding explanations, suggests that it may be useful in accounting for the properties of any molecular system which arise from the making, breaking, or rearrangement of bonds.

The models that have been successfully used to control the ductile-brittle transition in high strength structural steels are qualitative in nature, and address the microstructural control of the mechanisms of brittle fracture. The basic idea is incorporated in the “Yoffee diagram”, which dates from the 1920's and attributes the ductile-brittle transition to the competition between deformation and fracture; the more difficult brittle fracture becomes, the lower the temperature at which ductile processes dominate. There are two important brittle fracture modes: intergranular separation and transgranular cleavage. The intergranular mode is usually due to chemical contamination, and is addressed by eliminating or gettering the contaminating species. There are also examples of brittle fracture that is due to inherent grain boundary weakness. In this case the failure mode is overcome by adding beneficial species (glue) to the grain boundary. Transgranular cleavage is made more difficult by refining the effective grain size. In high strength steel this is done by refining the prior austenite grain size, by interspersing islands of metastable austenite that transform martensitically under plastic strain, or by disrupting the crystallographic alignment of ferrite grains or martensite laths. The latter mechanism offers intriguing possibilities for future steels with exceptional toughness.

Recent studies have shown that high stress concentrations at moving crack tips in the intermetallic compound NiTi can induce a crystalline-to-amorphous (C-A) transformation of the crack tip region. This stress-induced C-A transformation has a temperature dependence and crystallization behavior similar to those of ion irradiation-induced C-A transformation of NiTi. The present study examines if these similarities between stress- and irradiation-induced amorphization hold true for two other intermetallic compounds, CuTi and Ni3Ti. In situ straining was performed in an intermediate-voltage transmission electron microscope. The presence or absence of an amorphous phase was determined by dark field imaging and selected area diffraction of crack tip regions. Crack tips in both CuTi and Ni3Ti were found to remain crystalline upon fracture. The observed absence of stress-induced amorphization in Ni3Ti is consistent with its known absence during irradiation, but the absence in CuTi differs from its known irradiation-induced amorphization behavior. Reasons for the similarity and difference are discussed.

In this investigation, the fracture and tensile properties of die cast and thixomolded magnesium alloys are compared and shown to be dependent on the microstructure of the test specimens. The principal features of a die cast structure that inhibit crack propagation and contribute to high ductility are the presence of highly structured primary α-magnesium dendrites and a continuous network of the α-magnesium phase. The lower tensile properties of thixomolded magnesium alloys are attributed to the presence of nodular a-magnesium dendrites. Cracks propagate around the nodular dendrites through the divorced eutectic that surrounds the nodular α-magnesium dendrites. In the thixomolded alloys, there is also a less developed continuous network of the α-magnesium phase.

The mechanical behavior of Fe-Cr-Al-alloys was investigated at different temperatures and after several heat-treatments in order to determine critical conditions for the ductility of the material. It was found that a significant embrittlement takes place during deformation at higher temperatures around 400 °C as well as after heat-treatments at temperatures above 1000 °C in combination with very high or very low cooling rates. Possible reasons for this behavior are discussed with respect to the results of transmission electron microscopy (TEM), Auger spectroscopy (AES), positron annihilation spectroscopy (PAS) and measurements of the electrical resistivity.

We propose a self-consistent criterion for crack propagation versus dislocation emission, taking into account the effects of crack-tip blunting. Continuum concepts are used to evaluate the evolving competition between crack advance and dislocation nucleation as a function of crack- tip curvature. This framework is used to classify crystals as intrinsically ductile or brittle in terms of the unstable stacking energy, the surface energy, and the peak cohesive stresses achieved during opening and shear of the atomic planes. We find that ductile-brittle criteria based on the assumption that the crack is ideally sharp capture only two of the four possible fracture regimes. One implication of the present analysis is that a crack may initially emit dislocations, only to reinitiate cleavage upon reaching a sufficiently blunted crack-tip geometry.

A continuum model based upon the Peierls-Nabarro description of a dislocation ahead of a crack is used to evaluate the critical mode I loading for dislocation nucleation at the tip of a finite, pre-blunted crack. A similar approach is used to evaluate the critical mode I loading for atomic decohesion. Results are presented for various crack tip root radii (a measure of bluntness), for several crack lengths. It is shown that increasing the crack length increases the critical energy release rate for both material behaviors. Increasing the bluntness of a crack tip always increases the required loading for atomic decohesion but nucleation thresholds are initially decreased by very small increases in crack tip bluntness. Nucleation thresholds are later increased after reaching significant crack tip blunting. Implications for ductile versus brittle competition are discussed by comparing the ongoing competition between these two different material behaviors.

The present work investigates the effects of a passive film formed during stress corrosion cracking on ductile/brittle fracture behavior, considering the interaction of a dislocation with a thin- film-covered crack under an applied remote load. The dislocation emission from the thin-film- covered crack tip is analyzed, on the basis of the two-dimensional Rice-Thomson model, for screw and edge dislocations. The results show that the nominally critical stress intensity factor for dislocation emission is related to the thin film thickness, the properties of the film and the loading conditions. For a given loading mode and a given crack length, there exists a critical value of the film thickness at which the film does not influence the dislocation emission. When the film thickness is smaller than the critical value, a harder thin film makes the dislocation emission easier and a softer film makes the dislocation emission more difficult. The opposite is also true if the film thickness is larger than the critical value.

The generalised Peierls-Nabarro model is used to study the transformation of screw dislocation cores from the three-fold, non-planar state to the planar, glissile state ahead of a mode mll crack tip.

Mode-III fracture propagation in a two-dimensional continuum model is studied the- oretically. The material is assumed to be isotropic and linearly elastic with a frictional dissipation, and the crack-tip r-gion is modeled by a cohesive zone. As the externally ap- plied load increases, the steady-state crack speed increases to a maximum value which can be substantially smaller than the sound speed when the dissipation is large. The fracture energy also becomes dependent on the velocity.

The shear force required to emit circular dislocation loops from the edge of a circular adhesive-contact zone is calculated analytically as a function of contact-zone radii. The emission condition is based on the balance of the configurational force and the Peierls force on a dislocation loop initiated at the edge of the adhesive contact zone. The analysis suggests that there is a transition, for a nanometer-scale single-asperity contact, from concurrent (mobile- dislocation-free) slip to single-dislocation-assisted (SDA) slip. The nanometer-scale friction stress (shear force required for slip/contact area), which experimentally is observed independent of normal loading and contact-zone size, is believed to be the stress required for concurrent slip. The analysis also predicts a second transition from SDA slip to multiple-dislocation-cooperated (MDC) slip at the scale of tens of micrometers in contact size. The friction stress at this large length scale has also been observed experimentally to be independent of normal loading and contact size; however, the friction stress at the nanometer scale is about 30 times that at the scale of tens of micrometers. The analysis is consistent with these experimental observations.

The contact between an atomic force microscope tip and a sample surface can form an ideal single asperity of nanometer dimensions, where the interaction forces can be measured with sub- nanoNewton force resolution. Studies of contact, adhesion and friction for these nano-asperities have been carried out for a variety of tips and single crystal sample surfaces. The major result is the observation of proportionality between friction and true contact area for a variety of systems, and an impressive agreement with continuum mechanics models for contact area even at the nanometer scale. The relevant continuum models can in fact be understood in the framework of fracture mechanics.

Direct observations are presented of the micromechanical events that contribute to the localization of deformation within brittle compressive shear faults. The observations were made on ice and show that faults are composed of both wing cracks and splay cracks. The latter features initiate from one side of inclined parent cracks and create sets of slender microcolumns fixed on one end and free on the other. It is proposed that the fault-triggering mechanism is the breaking of near-surface microcolumns owing to frictional sliding across their free ends. A lower-bound estimate of the compressive strength of ice is found to be in order of magnitude agreement with experiment.

Testing methods for crack-growth resistance-curve (R-curve) behavior were investigated and developed to analyze the toughened mechanism in polycry stalline ceramics. These methods are a biaxial-flexure method for small-scale disc-shaped specimens with micro-indentation cracks and a single-edged notched beam flexural method with crack stabilizers. In both methods, the growing crack length is measured directly as a function of applied stress, using the system that consist of a microscope and a CCD camera. Applying these testing methods, R-curve behavior of a toughened silicon nitride with a preferred orientation of elongated grains was evaluated to characterize the toughened mechanism, comparing with the behavior in a commercially available silicon nitride. The behavior having these rising R-curves is discussed with emphasis on the effects of microstructure such as grain-growth and grain-orientation, and resultant grain-bridgings behind the crack-tip.

This is a report of work in progress on 10 million atom Molecular Dynamics (MD) simulations of nanoindentation of crystalline and amorphous silicon nitride (Si3N4). Nanoindentation is used to determine mechanical properties of extremely thin films such as hardness and elastic moduli. We report load-displacement curves for several Si3N4 configurations using an idealized non-deformable indenter and analyze the local stress distributions in the vicinity of the indenter tip. Preliminary results for surface adhesion using Si3N4 for both tip and substrate are also reported.

The relationship between intergranular microstructures and cavitation is examined in a yttria-stabilized tetragonal zirconia doped with 0.2-0.4 wt% SiO2 under constant stress loading in tension. An increase in the initial grain size for a constant SiO2-addition or an increase in SiO2-addition for a constant grain size enhances the precipitation of a glass phase at the multiple grain junctions during deformation. Simultaneously with the enhanced glass phase precipitation, intergranular cavitation is also enhanced. This is because the precipitated glass phase act as the site of cavity formation.

We simulate fracture in two amorphous solids with different inter-particle potentials. These small changes in potential result in significant changes in dissipation near the crack tip. While one might expect these effects to arise from a change in flow stress, measurements reveal this is not the case. To understand why, we consider the relationship between crack dynamics, rate-dependent plasticity, and molecular-level structures in the glassy solid. In particular we discuss the macro-scale continuum theory of dynamic brittle fracture in a viscoplastic solid developed by Freund and Hutchinson and the meso-scale theory of viscoplasticity proposed by Falk and Langer. We further consider a simplified model on the molecular scale as a first-step toward the construction of first-principles models of dynamic plasticity and the brittle ductile transition in noncrystalline materials.

The yield strength, the failure strength and strain behavior of Isotactic Polypropylene are all a function of the molecular orientation in the polymer. Further, although Isotactic Polypropylene and PMDA-ODA polyimide are very different polymers, they behave similarly when the strain rate is slow enough for the polymer to be at the low strain rate limit of its failure envelope. A master True Stress-Total True Strain curve is obtained for both polymers.

Most fracture is athermal. Either because it occurs at low temperatures; or because it occurs too fast for thermal activation to be effective. Thus it must be directly activated by applied stresses. This can occur via quantum tunneling when the chemical bonding of a solid resides in localized (covalent) bonds. Then applied stresses can cause the bonding electrons to become delocalized (anti-bonded) through quantum tunneling. That is, the bonds become broken. The process is related to the Zener tunneling process that is thought to be responsible for dielectric breakdown in semiconductors. Under a driving force, bonding electrons tunnel at constant energy from their bonding states into anti-bonding states through the forbidden gap in the bonding energy spectrum.