Academic literature on the topic 'Free surfaces (Crystallography)'

AbstractThe chapter is devoted to the analysis of the features of local structural rearrangementsin nanostructured materialsunder shear loadingand nanoindentation. The study was carried out using molecular dynamics-based computer simulation. In particular, we investigated the features of symmetric tilt grain boundary migration in bcc and fcc metals under shear loading. The main emphasis was on identifying atomic mechanisms responsible for the migration of symmetric tilt grain boundaries. We revealed that grain boundaries of this type can move with abnormally high velocities up to several hundred meters per second. The grain boundary velocity depends on the shear rate and grain boundary structure. It is important to note that the migration of grain boundary does not lead to the formation of structural defects. We showed that grain boundary moves in a pronounced jump-like manner as a result of a certain sequence of self-consistent displacements of grain boundary atomic planes and adjacent planes. The number of atomic planes involved in the migration process depends on the structure of the grain boundary. In the case of bcc vanadium, five planes participate in the migration of the Σ5(210)[001] grain boundary, and three planes determine the Σ5(310)[001] grain boundary motion. The Σ5(310)[001] grain boundary in fcc nickel moves as a result of rearrangements of six atomic planes. The stacking order of atomic planes participating in the grain boundary migration can change. A jump-like manner of grain boundary motion may be divided into two stages. The first stage is a long time interval of stress increase during shear loading. The grain boundary is motionless during this period and accumulates elastic strain energy. This is followed by the stage of jump-like grain boundary motion, which results in rapid stress drop. The related study was focused on understanding the atomic rearrangements responsible for the nucleation of plasticity near different crystallographic surfaces of fcc and bcc metals under nanoindentation. We showed that a wedge-shaped region, which consists of atoms with a changed symmetry of the nearest environment, is formed under the indentation of the (001) surface of the copper crystallite. Stacking faults arise in the (111) atomic planes of the contact zone under the indentation of the (011) surface. Their escape on the side free surface leads to a step formation. Indentation of the (111) surface is accompanied by nucleation of partial dislocations in the contact zone subsequent formation of nanotwins. The results of the nanoindentation of bcc iron bicrystal show that the grain boundary prevents the propagation of structural defects nucleated in the contact zone into the neighboring grain.

This chapter examines the importance of surface characteristics such as microstructure, composition, crystallographic texture, and surface free energy in achieving desired biocompatibility and tribological properties thereby improving in vivo life of artificial articulating implants. Current implants often fail prematurely due to inadequate mechanical, tribological, biocompatibility, and osseointegration properties, apart from issues related to design and surgical procedures. For long-term in vivo stability, artificial implants intended for articulating joint replacement must exhibit long-term stable articulation surface without stimulating undesirable in vivo effects. Since the implant's surface plays a vital and decisive role in their response to biological environment, and vice versa, surface modification of implants assumes a significant importance. Therefore, overview on important surface modification techniques, their capabilities, properties of modified surfaces/implants are presented in the chapter. The clinical performance of surface modified implants and new surfaces for potential next-generation articulating implant applications are discussed at the end.

This chapter examines the importance of surface characteristics such as microstructure, composition, crystallographic texture, and surface free energy in achieving desired biocompatibility and tribological properties thereby improving in vivo life of artificial articulating implants. Current implants often fail prematurely due to inadequate mechanical, tribological, biocompatibility, and osseointegration properties, apart from issues related to design and surgical procedures. For long-term in vivo stability, artificial implants intended for articulating joint replacement must exhibit long-term stable articulation surface without stimulating undesirable in vivo effects. Since the implant's surface plays a vital and decisive role in their response to biological environment, and vice versa, surface modification of implants assumes a significant importance. Therefore, overview on important surface modification techniques, their capabilities, properties of modified surfaces/implants are presented in the chapter. The clinical performance of surface modified implants and new surfaces for potential next-generation articulating implant applications are discussed at the end.

An interface is a surface across which the phase changes. Interfaces must be present in all heterogeneous systems, such as those discussed above. Interfacial properties necessarily differ from those of the bulk phases since the atomic bonding/structure of an interface represents a compromise between those of the phases on either side of the interface. For example, an atom at a free surface, which is an interface between a condensed phase and a gas (or a vacuum), generally has fewer neighbors with which to bond than it would have if it were in the bulk, condensed phase. In an equilibrium multi-component system, the chemical potential of each species must be the same in all phases, as well as at the interface. Not surprisingly, the chemical composition of the interface will, in general, differ from that of the bulk. For example, molecules in a gas (or solute in a condensed phase) can adsorb (segregate) onto the surface (interface) of a condensed phase. Interfacial processes play important roles in all areas of materials science and in many (most) areas of modern technology. As the trend toward miniaturization in microelectronics continues and interest in nanoscale structures grows, interfacial phenomena will become even more important. Clearly, the ratio of the number of atoms at surfaces and interfaces to those in the bulk grows as system size decreases (70% of the atoms in a nanometer diameter particle are on a surface!). Therefore, the thermodynamic properties of a system become increasingly dominated by interfacial properties as the dimensions of the system shrink. We can distinguish several types of interfaces: solid–liquid, liquid–gas, solid–gas, solid phase α–solid phase β, and grain boundaries. The meaning of the first four types of interface is self-explanatory. Grain boundaries represent a special class of interfaces; interfaces across which the phase does not change. What does change abruptly across this interface is the spatial orientation of the crystallographic axes. Most crystalline materials are polycrystalline, which means that they are composed of a large number of grains, each with a unique crystallographic orientation with respect to some laboratory frame of reference.

Once crystals of a macromolecule are obtained there are many circumstances where it is necessary to change the environment in which the macromolecule is bathed. Such changes include the addition of inhibitors, activators, substrates, products, cryo-protectants, and heavy atoms to the bathing solution to achieve their binding to the macromolecule, which may have sufficient freedom to undergo some conformational changes in response to these effectors. In fact, macromolecular crystals have typically a high solvent content which ranges from 27-95% (1, 2). Although, part of this solvent, ‘bound solvent’ (typically 10%) is tightly associated with the protein matrix consisting of both water molecules and other ions that occupy well defined positions in refined crystal structure it can be replaced in soaking experiments, at a slower rate compared to the ‘free solvent’. In this chapter we will consider the relative merits of various methods for modifying crystals, the restraints that the lattice may impose on the macromolecule, and the relative merits of soaking compared to co-crystallization. The size and configuration of the channels within the lattice of macromolecular crystals will determine the maximum size of the solute molecules that may diffuse in. The solvent channels are sufficiently large to allow for the diffusion of most small molecules to any part of the surface of the macromolecule accessible in solution except for the regions involved in crystal contacts, although in some cases lattice forces may hinder conformational changes or rearrangements of the macromolecule in crystal. In other cases, the forces that drive the conformational changes can be sufficient to overcome the constraints imposed by the crystalline lattice leading to the disruption of intermolecular and crystal contacts resulting in the cracking and dissolution of the crystals. Some lattices may be more flexible and capable of accommodating conformational changes, and while crystals may crack initially, they may subsequently anneal into a new rearrangement and occasionally improve their crystallinity. In general small changes are easily accommodated and many macromolecules maintain their activity in the crystalline state. This is exploited in time-resolved crystallography to obtain structural information of transition states of enzymes.

Severe plastic burnishing was investigated as a promising surface severe plastic deformation technique for generating gradient microstructure surfaces. The deformed state of oxygen free high conductivity copper workpieces during the surface deformation process was determined with high-speed imaging, this complemented by microstructure characterization using orientation image microscopy based on electron backscatter diffraction. Varying deformation levels in terms of both magnitude and gradient on the processed surface were achieved through control of the incident tool angle. Refined microstructures, including laminate grains elongated in the velocity direction and equiaxed sub-micron grains were observed in the subsurface and were found to be controlled by the combined effects of strain and strain rate in the surface deformation process. Additionally, crystallographic texture evolutions were characterized, showing typical shear textures predominately along the <110> partial fiber. The rotation of texture from original ideal orientation positions was related directly to the deformation history produced by sliding process. Based on these observations, a controllable framework for producing the processed surface with expected mechanical and microstructural responses is suggested.

The in-plane thermal conductivity of thin silicon films is predicted using equilibrium molecular dynamics, the Stillinger-Weber potential and the Green-Kubo relationship. Film thicknesses range from 2 to 200 nm. Periodic boundary conditions are used in the directions parallel to the thin film surfaces. Two different strategies are evaluated to treat the atoms on the surfaces perpendicular to the thin film direction: adding four layers of atoms kept frozen at their crystallographic positions, or restraining the atoms near the surfaces with a repulsive potential. We show that when the thin-film thickness is smaller than the phonon mean free path, the predictions of the in-plane thermal conductivity at 1000K differ significantly depending on the potential applied to the atoms near the surfaces. In this limit, the experimentally observed trend of decreasing thermal conductivity with decreasing film thickness is predicted when the surface atoms are subject to a repulsive potential in addition to the Stillinger-Weber potential, but not when they are limited by frozen atoms.

Abstract Visualization of dopant related anomalies in integrated circuits is extremely challenging. Cleaving of the die may not be possible in practical failure analysis situations that require extensive electrical fault isolation, where the failing die can be submitted of scanning probe microscopy analysis in various states such as partially depackaged die, backside thinned die, and so on. In advanced technologies, the circuit orientation in the wafer may not align with preferred crystallographic direction for cleaving the silicon or other substrates. In order to overcome these issues, a focused ion beam lift-out based approach for site-specific cross-section sample preparation is developed in this work. A directional mechanical polishing procedure to produce smooth damage-free surface for junction profiling is also implemented. Two failure analysis applications of the sample preparation method to visualize junction anomalies using scanning microwave microscopy are also discussed.