Anisotropy of single crystal 3C-SiC during nanometric cutting

3C–SiC (the only polytype of SiC that resides in a diamond cubic lattice structure) is a relatively new material that exhibits most of the desirable engineering properties required for advanced electronic applications. The anisotropy exhibited by 3C–SiC during its nanometric cutting is significant, and the potential for its exploitation has yet to be fully investigated. This paper aims to understand the influence of crystal anisotropy of 3C–SiC on its cutting behaviour. A molecular dynamics simulation model was developed to simulate the nanometric cutting of single-crystal 3C–SiC in nine (9) distinct combinations of crystal orientations and cutting directions, i.e. (1?1?1) <-1?1?0>, (1?1?1) <-2?1?1>, (1?1?0) <-1?1?0>, (1?1?0) <0?0?1>, (1?1?0) <1?1?-2>, (0?0?1) <-1?1?0>, (0?0?1) <1?0?0>, (1?1?-2) <1?-1?0> and (1?-2?0) <2?1?0>.

In order to ensure the reliability of the simulation results, two separate simulation trials were carried out with different machining parameters. In the first trial, a cutting tool rake angle of -25°, d/r (uncut chip thickness/cutting edge radius) ratio of 0.57 and cutting velocity of 10 m s-1 were used whereas a second trial was done using a cutting tool rake angle of -30°, d/r ratio of 1 and cutting velocity of 4 m s-1. Both the trials showed similar anisotropic variation.

The simulated orthogonal components of thrust force in 3C–SiC showed a variation of up to 45%, while the resultant cutting forces showed a variation of 37%. This suggests that 3C–SiC is highly anisotropic in its ease of deformation. These results corroborate with the experimentally observed anisotropic variation of 43.6% in Young's modulus of 3C–SiC. The recently developed dislocation extraction algorithm (DXA) [1, 2] was employed to detect the nucleation of dislocations in the MD simulations of varying cutting orientations and cutting directions. Based on the overall analysis, it was found that 3C–SiC offers ease of deformation on either (1?1?1) <-1?1?0>, (1?1?0) <0?0?1>, or (1?0?0) <1?0?0> setups.

An Investigation into the Role of Polymeric Carriers on Crystal Growth within Amorphous Solid Dispersion Systems

Using phase diagrams derived from Flory–Huggins theory, we defined the thermodynamic state of amorphous felodipine within three different polymeric carriers. Variation in the solubility and miscibility of felodipine within different polymeric materials (using F–H theory) has been identified and used to select the most suitable polymeric carriers for the production of amorphous drug–polymer solid dispersions. With this information, amorphous felodipine solid dispersions were manufactured using three different polymeric materials (HPMCAS-HF, Soluplus, and PVPK15) at predefined drug loadings, and the crystal growth rates of felodipine from these solid dispersions were investigated. Crystallization of amorphous felodipine was studied using Raman spectral imaging and polarized light microscopy. Using this data, we examined the correlation among several characteristics of solid dispersions to the crystal growth rate of felodipine. An exponential relationship was found to exist between drug loading and crystal growth rate. Moreover, crystal growth within all selected amorphous drug–polymer solid dispersion systems were viscosity dependent (η–ξ). The exponent, ξ, was estimated to be 1.36 at a temperature of 80 °C. Values of ξ exceeding 1 may indicate strong viscosity dependent crystal growth in the amorphous drug–polymer solid dispersion systems. We argue that the elevated exponent value (ξ > 1) is a result of drug–polymer mixing which leads to a less fragile amorphous drug–polymer solid dispersion system. All systems investigated displayed an upper critical solution temperature, and the solid–liquid boundary was always higher than the spinodal decomposition curve. Furthermore, for PVP–FD amorphous dispersions at drug loadings exceeding 0.6 volume ratio, the mechanism of phase separation within the metastable zone was found to be driven by nucleation and growth rather than liquid–liquid separation.

Nucleation kinetics of crystalline phases from a kaolinitic body used in the processing of red ceramics

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Controlling the growth of zirconia needles precursor from a liquid crystal template

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Structural and electronic analysis of the atomic scale nucleation of Ag on alpha-Ag2WO4 induced by electron irradiation

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres

An extensive investigation of strontium titanate, SrTiO3 (STO), nanospheres synthesized via a microwave-assisted hydrothermal (MAH) method has been conducted to gain a better insight into thermodynamic, kinetic, and reaction phenomena involved in STO nucleation and crystal growth processes. To this end, quantum chemical modeling based on the density functional theory and periodic super cell models were done. Several experimental techniques were employed to get a deep characterization of structural and optical features of STO nanospheres. A possible formation mechanism was proposed, based on dehydration of titanium and strontium clusters followed by mesoscale transformation and a self-assembly process along an oriented attachment mechanism resulting in spherical like shape. Raman and XANES analysis renders a noncentrosymmetric environment for the octahedral titanium, while infrared and first order Raman modes reveal OH groups which are unsystematically incorporated into uncoordinated superficial sites. These results seem to indicate that the key component is the presence of distorted TiO6 clusters to engender a luminescence property. Analysis of band structure, density Of states, and charge map shows that there is a close relationship among local broken symmetry, polarization, and energy split of the 3d orbitals of titanium. The interplay among these electronic and structural features provides necessary conditions to evaluate its luminescent properties under two energy excitation.

Influence of electric fields over the nucleation ratio of the lithium-potassium sulfate and its pedagogical value

[EN]This paper presents our research about nucleation and its dependency with external conditions, as well as the internal characteristics of the solution itself. Among the research lines of our group, we has been studying the influence of electric fields over two different but related compounds: Lithium-Potassium Sulfate and Lithium-Amonium Sulfate, which both of them show a variation on the nucleation ratio when an electric field is applied during the crystal growth. Moreover, in this paper will be explained a laboratory protocol to teach universitary Science students the nucleation process itself and how it depends on external applied conditions, e.g. electric fields.

Nucleation studies on graphics processing units

Ein System in einem metastabilen Zustand muss eine bestimmte Barriere in derrnfreien Energie überwinden um einen Tropfen der stabilen Phase zu formen.rnHerkömmliche Untersuchungen nehmen hierbei kugelförmige Tropfen an. Inrnanisotropen Systemen (wie z.B. Kristallen) ist diese Annahme aber nicht ange-rnbracht. Bei tiefen Temperaturen wirkt sich die Anisotropie des Systems starkrnauf die freie Energie ihrer Oberfläche aus. Diese Wirkung wird oberhalb derrnAufrauungstemperatur T R schwächer. Das Ising-Modell ist ein einfaches Mo-rndell, welches eine solche Anisotropie aufweist. Wir führen großangelegte Sim-rnulationen durch, um die Effekte, die mit einer endlichen Simulationsbox ein-rnhergehen, sowie statistische Ungenauigkeiten möglichst klein zu halten. DasrnAusmaß der Simulationen die benötigt werden um sinnvolle Ergebnisse zu pro-rnduzieren, erfordert die Entwicklung eines skalierbaren Simulationsprogrammsrnfür das Ising-Modell, welcher auf verschiedenen parallelen Architekturen (z.B.rnGrafikkarten) verwendet werden kann. Plattformunabhängigkeit wird durch ab-rnstrakte Schnittstellen erreicht, welche plattformspezifische Implementierungs-rndetails verstecken. Wir benutzen eine Systemgeometrie die es erlaubt eine Ober-rnfläche mit einem variablen Winkel zur Kristallebene zu untersuchen. Die Ober-rnfläche ist in Kontakt mit einer harten Wand, wobei der Kontaktwinkel Θ durchrnein Oberflächenfeld eingestellt werden kann. Wir leiten eine Differenzialglei-rnchung ab, welche das Verhalten der freien Energie der Oberfläche in einemrnanisotropen System beschreibt. Kombiniert mit thermodynamischer Integrationrnkann die Gleichung benutzt werden, um die anisotrope Oberflächenspannungrnüber einen großen Winkelbereich zu integrieren. Vergleiche mit früheren Mes-rnsungen in anderen Geometrien und anderen Methoden zeigen hohe Überein-rnstimung und Genauigkeit, welche vor allem durch die im Vergleich zu früherenrnMessungen wesentlich größeren Simulationsdomänen erreicht wird. Die Temper-rnaturabhängigkeit der Oberflächensteifheit κ wird oberhalb von T R durch diernKrümmung der freien Energie der Oberfläche für kleine Winkel gemessen. DiesernMessung lässt sich mit Simulationsergebnissen in der Literatur vergleichen undrnhat bessere Übereinstimmung mit theoretischen Voraussagen über das Skalen-rnverhalten von κ. Darüber hinaus entwickeln wir ein Tieftemperatur-Modell fürrndas Verhalten um Θ = 90 Grad weit unterhalb von T R. Der Winkel bleibt bis zu einemrnkritischen Feld H C quasi null; oberhalb des kritischen Feldes steigt der Winkelrnrapide an. H C wird mit der freien Energie einer Stufe in Verbindung gebracht,rnwas es ermöglicht, das kritische Verhalten dieser Größe zu analysieren. Die harternWand muss in die Analyse einbezogen werden. Durch den Vergleich freier En-rnergien bei geschickt gewählten Systemgrößen ist es möglich, den Beitrag derrnKontaktlinie zur freien Energie in Abhängigkeit von Θ zu messen. Diese Anal-rnyse wird bei verschiedenen Temperaturen durchgeführt. Im letzten Kapitel wirdrneine 2D Fluiddynamik Simulation für Grafikkarten parallelisiert, welche u. a.rnbenutzt werden kann um die Dynamik der Atmosphäre zu simulieren. Wir im-rnplementieren einen parallelen Evolution Galerkin Operator und erreichen

Monte Carlo simulations of nucleation of colloidal crystals

A crystal nucleus in a finite volume may exhibit phase coexistence with a surrounding fluid. The thermodynamic properties of the coexisting fluid (pressure and chemical potential) are enhanced relative to their coexistence values. This enhancement is uniquely related to the surface excess free energy. rnA model for weakly attractive soft colloidal particles is investigated, the so called Asakura-Oosawa model. In simulations, this model allows for the calculation of the pressure in the liquid using the virial formula directly. The phase coexistence pressure in the thermodynamic limit is obtained from the interface velocity method. We introduce a method by which the chemical potential in dense liquids can be measured. There is neither a need to locate the interface nor to compute the anisotropic interfacial tension to obtain nucleation barriers. Therefore, our analysis is appropriate for nuclei of arbitrary shape. Monte Carlo simulations over a wide range of nucleus volumes yield to nucleation barriers independent from the total system volume. The interfacial tension is determined via the ensemble-switch method, hence a detailed test of classical nucleation theory is possible. The anisotropy of the interfacial tension and the resulting non-spherical shape has only a minor effect on the barrier for the Asakura-Oosawa model.

Crystal size variations in Eemian-age ice from the GRIP ice core, Central Greenland

Continuous measurements of ice crystal size have been carried out on an 80 m sequence between 2790 and 2870 m depth in the GRIP ice core from Central Greenland. The ice in this interval is at present considered to orginate from the Eemian interglacial period. The record reveals that the crystal size in ice older than 100,000 yr is highly dependent on climatic conditions at the time of snowfall. This dependence shows up as a strong correlation between ?18O values and crystal size throughout the Eemian, as well as a negative correlation between crystal size and several soluble and insoluble impurities. Although high-resolution impurity records are available from selected parts of the Eemian ice, the study is not conclusive on which impurities are most effective in slowing grain growth. It is shown that the normal grain-growth process, commonly observed in the upper few hundred metres of polar ice sheets, does not yield grain sizes compatible with observed ones at this depth in the ice sheet, even in those parts of the Eemian ice where impurity drag effects are not present. Polygonization of crystals within the ice sheet and the nucleation and rapid growth of new grains at relatively high temperatures in the lowest part probably play an important role in producing the observed grain-size variations. The relevance of possible flow disturbances of the GRIP Eemian climatic record for the results presented is discussed briefly.

Reflectance anisotropy spectroscopy assessment of the MOVPE nucleation of GaInP on Germanium (100)

This work summarizes the observations made on the variation and time evolution of the reflectanceanisotropy signal during the MOVPE growth of GaInPnucleation layers on Germanium substrates. This in situ monitoring tool is used to assess the impact of different nucleation routines and reactor conditions on the quality of the layers grown. This comparison is carried out by establishing a correlation between reflectanceanisotropy signature at 2.1 eV and the morphology of the epilayers evaluated by atomic force microscopy (AFM). This paper outlines the potential of reflectanceanisotropy to predict, explore, and therefore optimize, the best growth conditions that lead to a high quality III–V epilayer on a Ge substrate

Crystal structures of the copper and nickel complexes of RNase A: Metal-induced interprotein interactions and identification of a novel copper binding motif

We report the crystal structures of the copper and nickel complexes of RNase A. The overall topology of these two complexes is similar to that of other RNase A structures. However, there are significant differences in the mode of binding of copper and nickel. There are two copper ions per molecule of the protein, but there is only one nickel ion per molecule of the protein. Significant changes occur in the interprotein interactions as a result of differences in the coordinating groups at the common binding site around His-105. Consequently, the copper- and nickel-ion-bound dimers of RNase A act as nucleation sites for generating different crystal lattices for the two complexes. A second copper ion is present at an active site residue His-119 for which all the ligands are from one molecule of the protein. At this second site, His-119 adopts an inactive conformation (B) induced by the copper. We have identified a novel copper binding motif involving the α-amino group and the N-terminal residues.

Investigating responses of calcium carbonate nucleation rates in artificial seawater to changes in saturation states due to ocean acidification

Senior thesis written for Oceanography 445

Fracture behaviour of an aluminide coating on a single crystal nickel base superalloy

Measurement of the coating fracture strain of an aluminide coating on a single crystal nickel base superalloy has been performed both in three-point bending and using variable wall thickness testpieces. As-aged specimens, 28 to 33 μm in thickness, were tested at room temperature, 600, 700 and 750 °C; specimens pre-exposed for 140 h at 850 and 1100 °C in air and vacuum were tested at room temperature. Fracture strains varied from 0.52 to 0.70% for as-aged specimens tested at temperatures up to 700 °C and specimens exposed at 850 °C and tested at room temperature. The crack path for these conditions was intergranular or transgranular in the main coating, along carbide-matrix interfaces in the coating transition zone, and at an angle of 30-45° to the original crack path in the substrate. The as-aged coating tested at 750 °C was ductile; a ductile-brittle transition occurs between 700 and 750 °C for the strain rate used (1 × 10-5 s-1). Following 1100 °C pre-exposure, specimens were ductile at room temperature with fractures strains of several percent. In this condition the crack morphology changed to one of subsurface nucleation in β grains and at β-γ′ interfaces. © 1993.