Molecular dynamics simulation of brittle fracture in silicon

The fracture process involves converting potential energy from a strained body into surface energy, thermal energy, and the energy needed to create lattice defects. In dynamic fracture, energy is also initially converted into kinetic energy. This paper uses molecular dynamics (MD) to simulate brittle frcture in silicon and determine how energy is converted from potential energy (strain energy) into other forms.

Protein deposition at polymer surfaces:the bulk and surface structure-property effects of hydrogels

The primary objective of this research has been to investigate the interfacial phenomenon of protein adsorption in relation to the bulk and surface structure-property effect s of hydrogel polymers. In order to achieve this it was first necessary to characterise the bulk and surface properties of the hydrogels, with regard to the structural chemistry of their component monomers. The bulk properties of the hydrogels were established using equilibrium water content measurements, together with water-binding studies by differential scanning calorimetry (D.S.C.). Hamilton and captive air bubble-contact angle techniques were employed to characterise the hydrogel-water interface and from which by a mathematical derivation, the interfacial free energy (ðsw) and the surface free energy components (ð psv, ðdsv, ðsv) were obtained. From the adsorption studies using the radio labelled iodinated (125I) proteins of human serum albumin (H.S.A.) and human fibrinogen (H.Fb.), it was Found that multi-layered adsorption was occurring and that the rate and type of this adsorption was dependent on the physico-chemical behaviour of the adsorbing protein (and its bulk concentration in solution), together with the surface energetics of the adsorbent polymer. A potential method for the invitro evaluation of a material's 'biocompatibility' was also investigated, based on an empirically observed relationship between the adsorption of albumin and fibrinogen and the 'biocompatibility' of polymeric materials. Furthermore, some consideration was also given to the biocompatibility problem of proteinaceous deposit formation on hydrophilic soft' contact lenses and in addition a number of potential continual wear contact lens formulations now undergoing clinical trials,were characterised by the above techniques.

Interfacial effects on fatigue and fracture in discontinuously reinforced metal matrix composites

Interfaces in conventional monolithic alloys exert an important influence on fatigue and fracture behavior. In discontinuously reinforced metal matrix composites (MMCs), the role of interface is even more dominant. The interfacial is higher in MMCs and the interfaces are generally of high energy and chemically unstable. This paper reviews the factors which can affect interfacial strength in discontinuously reinforced MMCs, and the ways in which interfacial strength can be controlled. The effects of interfacial strength on fatigue crack propagation and fracture behavior are then illustrated.

Energy-based damage and fracture framework for viscoelastic asphalt concrete

A framework based on the continuum damage mechanics and thermodynamics of irreversible processes using internal state variables is used to characterize the distributed damage in viscoelastic asphalt materials in the form of micro-crack initiation and accumulation. At low temperatures and high deformation rates, micro-cracking is considered as the source of nonlinearity and thus the cause of deviation from linear viscoelastic response. Using a non-associated damage evolution law, the proposed model shows the ability to describe the temperature-dependent processes of micro-crack initiation, evolution and macro-crack formation with good comparison to the material response in the Superpave indirect tensile (IDT) strength test.

The relationship between fracture toughness and microstructure in titanium alloys

Linear Elastic Fracture Mechanics has been used to study the microstructural factors controlling the strength and toughness of two alpha-beta, titanium alloys. Fracture toughness was found to be independent of orientation for alloy Ti/6A1/4-V, but orientation dependent for IMI 700, bend and tension specimens giving similar toughness values. Increasing the solution temperature led to the usual inverse relationship between strength and toughness, with toughness becoming a minimum as the beta transus was approached. The production of a double heat treated microstructure led to a 100% increase in toughness in the high strength alloy and a 20% increase in alloy Ti/6A1/4V, with little decrease in strength. The double heat treated microstruoture was produced by cooling from the beta field into the alpha beta field, followed. by conventional solution treatment and ageing. Forging above the beta transus led to an increase in toughness over alpha beta forging in the high strength alloy, but had little effect on the toughness of Ti/6A1/4V. Light and electron microscopy showed that the increased toughness resulted from the alpha phase being changed from mainly continuous to a discontinuous platelet form in a transformed beta matrix. Void formation occurred at the alpha-beta interface and crack propagation was via the interface or across the platelet depending on which process required the least energy. Varying the solution treatment temperature produced a varying interplatelet spacing and platelet thickness. The finest interplatelet spacing was associated with the highest toughness, since a higher applied stress was required to give the necessary stress concentration to initiate void formation. The thickest alpha platelet size gave the highest toughness which could be interpreted in terms of Krafftt's "process zone size" and the critical crack tip displacement criterion by Hahn and Rosenfield from an analysis by Goodier and Field.

Fracture toughness of a series of high chromium abrasion resistant alloys

The fracture properties of a series of alloys containing 15% chromium and 0.8 to 3.4% carbon are investigated using strain fracture toughness testing techniques. The object of the work is to apply a quantitative method of measuring toughness to abrasion resistant materials, which have previously been assessed on an empirical basis; and to examine the relationship between microstructure and K10 in an attempt to improve the toughness of inherently brittle materials. A review of the relevant literature includes discussion of the background to the alloy series under investigation, a survey of the development of fracture mechanics and the emergence of K10 as a toughness parameter. Metallurgical variables such as composition, heat treatment, grain size, and hot working are ???? to relate microstructure to toughness, and fractographic evidence is used to substantiate the findings. The results are applied to a model correlating ductile fracture with plastic strain instability, and the nucleation of voids. Strain induced martensite formation in austenitic structures is analysed in terms of the plastic energy dissipation mechanisms operating at the crack tip. Emphasis is placed on the lower carbon alloys in the series, and a composition put forward to optimise wear resistance and toughness. The properties of established competitive materials are compared to the proposed alloy on a toughness and cost basis.

Mechanistic modeling of fracture in asphalt mixtures under compressive loading

When an asphalt mixture is subjected to a destructive compressive load, it experiences a sequence of three deformation stages, as follows: the (1) primary, (2) secondary, and (3) tertiary stages. Most literature research focuses on plastic deformation in the primary and secondary stages, such as prediction of the flow number, which is in fact the initiation of the tertiary stage. However, little research effort has been reported on the mechanistic modeling of the damage that occurs in the tertiary stage. The main objective of this paper is to provide a mechanistic characterizing method for the damage modeling of asphalt mixtures in the tertiary stage. The preliminary study conducted by the writers illustrates that deformation during the tertiary flow of the asphalt mixtures is principally caused by the formation and propagation of cracks, which was signaled by the increase of the phase angle in the tertiary phase. The strain caused by the growth of cracks is the viscofracture strain, which can be obtained by conducting the strain decomposition of the measured total strain in the destructive compressive test. The viscofracture strain is employed in the research reported in this paper to mechanistically characterize the time-dependent fracture (viscofracture) of asphalt mixtures in compression. By using the dissipated pseudostrain energy-balance principle, the damage density and true stress are determined and both are demonstrated to increase with load cycles in the tertiary stage. The increased true stress yields extra viscoplastic strain, which is the reason why the permanent deformation is accelerated by the occurrence of cracks. To characterize the evolution of the viscofracture in the asphalt mixtures in compression, a pseudo J-integral Paris' law in terms of damage density is proposed and the material constants in the Paris' law are determined, which can be employed to predict the fracture of asphalt mixtures in compression. © 2013 American Society of Civil Engineers.

Synthesis and characterisation of interfacial layers in organic solar cells

The quest for renewable energy sources has led to growing attention in the research of organic photovoltaics (OPVs), as a promising alternative to fossil fuels, since these devices have low manufacturing costs and attractive end-user qualities, such as ease of installation and maintenance. Wide application of OPVs is majorly limited by the devices lifetime. With the development of new encapsulation materials, some degradation factors, such as water and oxygen ingress, can almost be excluded, whereas the thermal degradation of the devices remains a major issue. Two aspects have to be addressed to solve the problem of thermal instability: bulk effects in the photoactive layer and interfacial effects at the photoactive layer/charge-transporting layers. In this work, the interface between photoactive layer and electron-transporting zinc oxide (ZnO) in devices with inverted architecture was engineered by introducing polymeric interlayers, based on zinc-binding ligands, such as 3,4-dihydroxybenzene and 8-hydroxyquinoline. Also, a cross-linkable layer of poly(3,4-dimethoxystyrene) and its fullerene derivative were studied. At first, controlled reversible addition-fragmentation chain transfer (RAFT) polymerisation was employed to achieve well-defined polymers in a range of molar masses, all bearing a chain-end functionality for further modifications. Resulting polymers have been fully characterised, including their thermal and optical properties, and introduced as interlayers to study their effect on the initial device performance and thermal stability. Poly(3,4-dihydroxystyrene) and its fullerene derivative were found unsuitable for application in devices as they increased the work function of ZnO and created a barrier for electron extraction. On the other hand, their parental polymer, poly(3,4-dimethoxystyrene), and its fullerene derivative, upon cross-linking, resulted in enhanced efficiency and stability of devices, if compared to control. Polymers based on 8-hydroxyquinoline ligand had a negative effect on the initial stability of the devices, but increased the lifetime of the cells under accelerated thermal stress. Comprehensive studies of the key mechanisms, determining efficiency, such as charge generation and extraction, were performed by using time-resolved electrical and spectroscopic techniques, in order to understand in detail the effect of the interlayers on the device performance. Obtained results allow deeper insight into mechanisms of degradation that limit the lifetime of devices and prompt the design of better materials for the interface stabilisation.