Showing papers on "Grain boundary published in 2004"

Ultrahigh strength and high electrical conductivity in copper

Abstract: Methods used to strengthen metals generally also cause a pronounced decrease in electrical conductivity, so that a tradeoff must be made between conductivity and mechanical strength. We synthesized pure copper samples with a high density of nanoscale growth twins. They showed a tensile strength about 10 times higher than that of conventional coarse-grained copper, while retaining an electrical conductivity comparable to that of pure copper. The ultrahigh strength originates from the effective blockage of dislocation motion by numerous coherent twin boundaries that possess an extremely low electrical resistivity, which is not the case for other types of grain boundaries.

Nanocrystalline materials and coatings

Abstract: In recent years, near-nano (submicron) and nanostructured materials have attracted increasingly more attention from the materials community. Nanocrystalline materials are characterized by a microstructural length or grain size of up to about 100 nm. Materials having grain size of ∼0.1 to 0.3 μm are classified as submicron materials. Nanocrystalline materials exhibit various shapes or forms, and possess unique chemical, physical or mechanical properties. When the grain size is below a critical value (∼10–20 nm), more than 50 vol.% of atoms is associated with grain boundaries or interfacial boundaries. In this respect, dislocation pile-ups cannot form, and the Hall–Petch relationship for conventional coarse-grained materials is no longer valid. Therefore, grain boundaries play a major role in the deformation of nanocrystalline materials. Nanocrystalline materials exhibit creep and super plasticity at lower temperatures than conventional micro-grained counterparts. Similarly, plastic deformation of nanocrystalline coatings is considered to be associated with grain boundary sliding assisted by grain boundary diffusion or rotation. In this review paper, current developments in fabrication, microstructure, physical and mechanical properties of nanocrystalline materials and coatings will be addressed. Particular attention is paid to the properties of transition metal nitride nanocrystalline films formed by ion beam assisted deposition process.

Grain boundary-mediated plasticity in nanocrystalline nickel.

Abstract: The plastic behavior of crystalline materials is mainly controlled by the nucleation and motion of lattice dislocations. We report in situ dynamic transmission electron microscope observations of nanocrystalline nickel films with an average grain size of about 10 nanometers, which show that grain boundary-mediated processes have become a prominent deformation mode. Additionally, trapped lattice dislocations are observed in individual grains following deformation. This change in the deformation mode arises from the grain size-dependent competition between the deformation controlled by nucleation and motion of dislocations and the deformation controlled by diffusion-assisted grain boundary processes.

Grain-size effects on the ferroelectric behavior of dense nanocrystalline BaTiO 3 ceramics

Abstract: A progressive reduction of tetragonal distortion, heat of transition, Curie temperature, and relative dielectric constant has been observed on dense ${\mathrm{BaTiO}}_{3}$ ceramics with grain size decreasing from 1200 to $50\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$. The correlations between grain size, extent of tetragonal distortion, and ferroelectric properties strongly support the existence of an intrinsic size effect. From the experimental trends the critical size for disappearance of ferroelectricity has been evaluated to be $10--30\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$. The strong depression of the relative permittivity observed for the nanocrystalline ceramics can be ascribed to the combination of the intrinsic size effect and of the size-dependent ``dilution'' effect of a grain boundary ``dead'' layer.

Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation.

Abstract: Molecular-dynamics simulations have recently been used to elucidate the transition with decreasing grain size from a dislocation-based to a grain-boundary-based deformation mechanism in nanocrystalline f.c.c. metals. This transition in the deformation mechanism results in a maximum yield strength at a grain size (the 'strongest size') that depends strongly on the stacking-fault energy, the elastic properties of the metal, and the magnitude of the applied stress. Here, by exploring the role of the stacking-fault energy in this crossover, we elucidate how the size of the extended dislocations nucleated from the grain boundaries affects the mechanical behaviour. Building on the fundamental physics of deformation as exposed by these simulations, we propose a two-dimensional stress-grain size deformation-mechanism map for the mechanical behaviour of nanocrystalline f.c.c. metals at low temperature. The map captures this transition in both the deformation mechanism and the related mechanical behaviour with decreasing grain size, as well as its dependence on the stacking-fault energy, the elastic properties of the material, and the applied stress level.

Alteration of Cu conductivity in the size effect regime

Abstract: The resistivity of thin Cu films depends on film thickness as the dimensions approach the electron mean-free-path for Cu of 39 nm. The key size-dependent contributions are from electron–surface scattering, grain boundary scattering, and surface roughness-induced scattering. Measurements with pseudoepitaxial Cu films deposited on Si have been undertaken to reduce effects of grain boundaries and surface roughness and suggest an electron-scattering parameter of p=0.12. Overlayers of metal films on the Cu generally increase the resistivity for Ta and Pt overlayers, and may reduce the resistivity for Au and Al. The resistivity increase may also be reversed if the overlayer oxidizes.

Deformation twinning in nanocrystalline copper at room temperature and low strain rate

Abstract: The grain-size effect on deformation twinning in nanocrystalline copper is studied. It has been reported that deformation twinning in coarse-grained copper occurs only under high strain rate and/or low-temperature conditions. Furthermore, reducing grain sizes has been shown to suppress deformation twinning. Here, we show that twinning becomes a major deformation mechanism in nanocrystalline copper during high-pressure torsion under a very slow strain rate and at room temperature. High-resolution transmission electron microscopy investigation of the twinning morphology suggests that many twins and stacking faults in nanocrystalline copper were formed through partial dislocation emissions from grain boundaries. This mechanism differs from the pole mechanism operating in coarse-grained copper.

Ultrahigh-quality silicon carbide single crystals

Abstract: Silicon carbide (SiC) has a range of useful physical, mechanical and electronic properties that make it a promising material for next-generation electronic devices. Careful consideration of the thermal conditions in which SiC [0001] is grown has resulted in improvements in crystal diameter and quality: the quantity of macroscopic defects such as hollow core dislocations (micropipes), inclusions, small-angle boundaries and long-range lattice warp has been reduced. But some macroscopic defects (about 1-10 cm(-2)) and a large density of elementary dislocations (approximately 10(4) cm(-2)), such as edge, basal plane and screw dislocations, remain within the crystal, and have so far prevented the realization of high-efficiency, reliable electronic devices in SiC (refs 12-16). Here we report a method, inspired by the dislocation structure of SiC grown perpendicular to the c-axis (a-face growth), to reduce the number of dislocations in SiC single crystals by two to three orders of magnitude, rendering them virtually dislocation-free. These substrates will promote the development of high-power SiC devices and reduce energy losses of the resulting electrical systems.

Development of dynamic recrystallization theory

Abstract: Although hot working had been defined as deformation above the recrystallization temperature (determined after cold working), it was only about 1965 that dynamic recrystallization (DRX) was confirmed to be occurring during the deformation; two decades were required to clarify the similarities to, and the differences from, static recrystallization. In classical discontinuous DRX in Cu, Ni, and γ-Fe, successive necklaces of new grains cause work softening; however in steady-state, the nuclei are uniformly distributed as reestablished dislocation structure limits growth. In high recovery metals at high strains, the grain boundary (GB) serrations meet across the elongated thinned grains thus pinching them off into almost equiaxed grains containing a substructure, thus geometric DRX.

Stress-induced transformation behavior of a polycrystalline NiTi shape memory alloy: micro and macromechanical investigations via in situ optical microscopy

Abstract: An experimental investigation of the micro and macromechanical transformation behavior of polycrystalline NiTi shape memory alloys was undertaken. Special attention was paid to macroscopic banding, variant microstructure, effects of cyclic loading, strain rate and temperature effects. Use of an interference filter on the microscope enabled observation of grain boundaries and martensitic plate formation and growth without recourse to etching or other chemical surface preparation. Key results of the experiments on the NiTi include observation of localized plastic deformation after only a few cycles, excellent temperature and stress relaxation correlation, a refined definition of “full transformation” for polycrystalline materials, and strain rate dependent effects. Several of these findings have critical implications for understanding and modeling of shape memory alloy behavior.

Efficiency enhancement of Cu(In,Ga)Se2 solar cells due to post-deposition Na incorporation

Abstract: Cu(In,Ga)Se2 (CIGS) absorber layers for thin-film solar cells were grown without sodium. Na was diffused into some of the absorbers after growth, which led to strongly improved device performance compared with Na-free cells. Efficiencies of 13.3% and 14.4% were achieved at substrate temperatures as low as 400 and 450 °C, respectively. With the post-deposition treatment, the effects of Na on CIGS growth are excluded, and most of the Na is expected to reside at grain boundaries. The dominating cause for Na-induced device improvements might be passivation of grain boundaries.

Grain-boundary sliding and separation in polycrystalline metals: application to nanocrystalline fcc metals

Abstract: In order to model the effects of grain boundaries in polycrystalline materials we have coupled a crystal-plasticity model for the grain interiors with a new elastic–plastic grain-boundary interface model which accounts for both reversible elastic, as well irreversible inelastic sliding-separation deformations at the grain boundaries prior to failure. We have used this new computational capability to study the deformation and fracture response of nanocrystalline nickel. The results from the simulations reflect the macroscopic experimentally observed tensile stress–strain curves, and the dominant microstructural fracture mechanisms in this material. The macroscopically observed nonlinearity in the stress–strain response is mainly due to the inelastic response of the grain boundaries. Plastic deformation in the interior of the grains prior to the formation of grain-boundary cracks was rarely observed. The stress concentrations at the tips of the distributed grain-boundary cracks, and at grain-boundary triple junctions, cause a limited amount of plastic deformation in the high-strength grain interiors. The competition of grain-boundary deformation with that in the grain interiors determines the observed macroscopic stress–strain response, and the overall ductility. In nanocrystalline nickel, the high-yield strength of the grain interiors and relatively weaker grain-boundary interfaces account for the low ductility of this material in tension.

Shunt Types in Crystalline Silicon Solar Cells

Abstract: Nine different types of shunt have been found in state-of-the-art mono- and multicrystalline solar cells by lock-in thermography and identified by SEM investigation (including EBIC), TEM and EDX. These shunts differ by the type of their I–V characteristics (linear or nonlinear) and by their physical origin. Six shunt types are process-induced, and three are caused by grown-in defects of the material. The most important process-induced shunts are residues of the emitter at the edge of the cells, cracks, recombination sites at the cell edge, Schottky-type shunts below grid lines, scratches, and aluminum particles at the surface. The material-induced shunts are strong recombination sites at grown-in defects (e.g., metal-decorated small-angle grain boundaries), grown-in macroscopic Si3N4 inclusions, and inversion layers caused by microscopic SiC precipitates on grain boundaries crossing the wafer. Copyright © 2004 John Wiley & Sons, Ltd.

Observation of rare-earth segregation in silicon nitride ceramics at subnanometre dimensions

Abstract: Silicon nitride (Si3N4) ceramics are used in numerous applications because of their superior mechanical properties. Their intrinsically brittle nature is a critical issue, but can be overcome by introducing whisker-like microstructural features. However, the formation of such anisotropic grains is very sensitive to the type of cations used as the sintering additives. Understanding the origin of dopant effects, central to the design of high-performance Si3N4 ceramics, has been sought for many years. Here we show direct images of dopant atoms (La) within the nanometre-scale intergranular amorphous films typically found at grain boundaries, using aberration corrected Z-contrast scanning transmission electron microscopy. It is clearly shown that the La atoms preferentially segregate to the amorphous/crystal interfaces. First-principles calculations confirm the strong preference of La for the crystalline surfaces, which is essential for forming elongated grains and a toughened microstructure. Whereas principles of micrometre-scale structural design are currently used to improve the mechanical properties of ceramics, this work represents a step towards the atomic-level structural engineering required for the next generation of ceramics.

The Impact of Nanostructuring on the Thermal Conductivity of Thermoelectric CoSb3

Abstract: The high concentration of grain boundaries provided by nanostructuring is expected to lower the thermal conductivity of thermoelectric materials, which favors an increase in their thermoelectric fi ...

On the evolution of crystallographic dislocation density in non-homogeneously deforming crystals

Abstract: A set of evolution equations for dislocation density is developed incorporating the combined evolution of statistically stored and geometrically necessary densities. The statistical density evolves through Burgers vector-conserving reactions based in dislocation mechanics. The geometric density evolves due to the divergence of dislocation fluxes associated with the inhomogeneous nature of plasticity in crystals. Integration of the density-based model requires additional dislocation density/density-flux boundary conditions to complement the standard traction/displacement boundary conditions. The dislocation density evolution equations and the coupling of the dislocation density flux to the slip deformation in a continuum crystal plasticity model are incorporated into a finite element model. Simulations of an idealized crystal with a simplified slip geometry are conducted to demonstrate the length scale-dependence of the mechanical behavior of the constitutive model. The model formulation and simulation results have direct implications on the ability to explicitly model the interaction of dislocation densities with grain boundaries and on the net effect of grain boundaries on the macroscopic mechanical response of polycrystals.

Novel high capacitance materials:- BaTiO3:La and CaCu3Ti4O12

Abstract: A review is given of the origins of high permittivity in two groups of materials, La-doped BaTiO3 and a new barrier layer capacitor material, CaCu3Ti4O12. Factors that influence permittivity include: dopant, doping mechanism, processing conditions and grain size. La-doped BaTiO3 has high permittivity due to its ferroelectric nature at low temperatures and a novel doping mechanism: A-site substitution linked to the creation of B-site vacancies for charge compensation. Permittivities of 25,000 have been achieved, which can be increased further to ∼36,000 by additional doping with Zr. The value of impedance spectroscopy to characterize materials that have heterogeneous electrical microstructures is illustrated with the example of CaCu3Ti4O12; the high permittivity is not a bulk effect, as widely stated in the literature, but is a thin layer effect typical of a barrier layer capacitor. By attention to processing conditions to achieve large grain sizes, effective permittivities as high as 300,000 have been obtained.

Kapitza conductance and phonon scattering at grain boundaries by simulation

Abstract: We use a nonequilibrium molecular-dynamics method to compute the Kapitza resistance of three twist grain boundaries in silicon, which we find to increase significantly with increasing grain boundary energy, i.e., with increasing structural disorder at the grain boundary. The origin of this Kapitza resistance is analyzed directly by studying the scattering of packets of lattice vibrations of well-defined polarization and frequency from the grain boundaries. We find that scattering depends strongly on the wavelength of the incident wave packet. In the case of a high-energy grain boundary, the scattering approaches the prediction of the diffuse mismatch theory at high frequencies, i.e., as the wavelength becomes comparable to the lattice parameter of the bulk crystal. We discuss the implications of our results in terms of developing a general model of scattering probabilities that can be applied to mesoscale models of heat transport in polycrystalline systems.

The Distribution of Internal Interfaces in Polycrystals

Abstract: Recent advances both in experimental instrumentation and computing power have made it possible to interrogate the distribution of internal interfaces in polycrystals and the three dimensional structure of the grain boundary network with an unprecedented level of detail. The purpose of this paper is to review techniques that can be used to study the mesoscopic crystallographic structure of grain boundary networks and to summarize current findings. Recent studies have shown that grain surfaces within dense polycrystals favor the same low energy planes that are found on equilibrium crystal shapes and growth forms of crystals in contact with another phase. In the materials for which comprehensive data exists, the distribution of grain boundaries is inversely correlated to the sum of the energies of the surfaces of the grains on either side of the boundary.

A virtual node algorithm for changing mesh topology during simulation

Abstract: We propose a virtual node algorithm that allows material to separate along arbitrary (possibly branched) piecewise linear paths through a mesh. The material within an element is fragmented by creating several replicas of the element and assigning a portion of real material to each replica. This results in elements that contain both real material and empty regions. The missing material is contained in another copy (or copies) of this element. Our new virtual node algorithm automatically determines the number of replicas and the assignment of material to each. Moreover, it provides the degrees of freedom required to simulate the partially or fully fragmented material in a fashion consistent with the embedded geometry. This approach enables efficient simulation of complex geometry with a simple mesh, i.e. the geometry need not align itself with element boundaries. It also alleviates many shortcomings of traditional Lagrangian simulation techniques for meshes with changing topology. For example, slivers do not require small CFL time step restrictions since they are embedded in well shaped larger elements. To enable robust simulation of embedded geometry, we propose new algorithms for handling rigid body and self collisions. In addition, we present several mechanisms for influencing and controlling fracture with grain boundaries, prescoring, etc. We illustrate our method for both volumetric and thin-shell simulations.