Multiscale study on hydrogen mobility in metallic fusion divertor material

For achieving efficient fusion energy production, the plasma-facing wall materials of the fusion reactor should ensure long time operation. In the next step fusion device, ITER, the first wall region facing the highest heat and particle load, i.e. the divertor area, will mainly consist of tiles based on tungsten. During the reactor operation, the tungsten material is slowly but inevitably saturated with tritium. Tritium is the relatively short-lived hydrogen isotope used in the fusion reaction. The amount of tritium retained in the wall materials should be minimized and its recycling back to the plasma must be unrestrained, otherwise it cannot be used for fueling the plasma. A very expensive and thus economically not viable solution is to replace the first walls quite often. A better solution is to heat the walls to temperatures where tritium is released. Unfortunately, the exact mechanisms of hydrogen release in tungsten are not known. In this thesis both experimental and computational methods have been used for studying the release and retention of hydrogen in tungsten. The experimental work consists of hydrogen implantations into pure polycrystalline tungsten, the determination of the hydrogen concentrations using ion beam analyses (IBA) and monitoring the out-diffused hydrogen gas with thermodesorption spectrometry (TDS) as the tungsten samples are heated at elevated temperatures. Combining IBA methods with TDS, the retained amount of hydrogen is obtained as well as the temperatures needed for the hydrogen release. With computational methods the hydrogen-defect interactions and implantation-induced irradiation damage can be examined at the atomic level. The method of multiscale modelling combines the results obtained from computational methodologies applicable at different length and time scales. Electron density functional theory calculations were used for determining the energetics of the elementary processes of hydrogen in tungsten, such as diffusivity and trapping to vacancies and surfaces. Results from the energetics of pure tungsten defects were used in the development of an classical bond-order potential for describing the tungsten defects to be used in molecular dynamics simulations. The developed potential was utilized in determination of the defect clustering and annihilation properties. These results were further employed in binary collision and rate theory calculations to determine the evolution of large defect clusters that trap hydrogen in the course of implantation. The computational results for the defect and trapped hydrogen concentrations were successfully compared with the experimental results. With the aforedescribed multiscale analysis the experimental results within this thesis and found in the literature were explained both quantitatively and qualitatively.

Ship collision avoidance and COLREGS compliance using simulation-based control behavior selection with predictive hazard assessment

This paper describes a concept for a collision avoidance system for ships, which is based on model predictive control. A finite set of alternative control behaviors are generated by varying two parameters: offsets to the guidance course angle commanded to the autopilot and changes to the propulsion command ranging from nominal speed to full reverse. Using simulated predictions of the trajectories of the obstacles and ship, compliance with the Convention on the International Regulations for Preventing Collisions at Sea and collision hazards associated with each of the alternative control behaviors are evaluated on a finite prediction horizon, and the optimal control behavior is selected. Robustness to sensing error, predicted obstacle behavior, and environmental conditions can be ensured by evaluating multiple scenarios for each control behavior. The method is conceptually and computationally simple and yet quite versatile as it can account for the dynamics of the ship, the dynamics of the steering and propulsion system, forces due to wind and ocean current, and any number of obstacles. Simulations show that the method is effective and can manage complex scenarios with multiple dynamic obstacles and uncertainty associated with sensors and predictions.

Studies on the enzyme hydrolysing flavin mononucleotide in plants: I. Partial purification and properties of the enzyme from Phaseolus radiatus

The partial purification of the enzyme hydrolysing FMN from extracts of greengram seeds (Phaseolus radiatus) is described. The procedures, which entailed precipitation of inert material by manganous sulfate and protamine sulfate treatment, fractional precipitation with alcohol and chromatography on CM-cellulose, afforded preparations whose specific activity was 200 times that of the initial crude extract. The preparation was comparatively specific for FMN. It also hydrolysed, to a much smaller extent, β-glycerophosphate, p-nitrophenyl phosphate and 5′-nucleotides. The differential effects of ions on the FMN and β-glycerophosphate hydrolysing activities are discussed.

Studies on the enzyme hydrolysing flavin mononucleotide in plants. I. Partial purification and properties of the enzyme from Phaseolus radiatus

The partial purification of the enzyme hydrolysing FMN from extracts of greengram seeds (Phaseolus radiatus) is described. The procedures, which entailed precipitation of inert material by manganous sulfate and protamine sulfate treatment, fractional precipitation with alcohol and chromatography on CM-cellulose, afforded preparations whose specific activity was 200 times that of the initial crude extract. The preparation was comparatively specific for FMN. It also hydrolysed, to a much smaller extent, β-glycerophosphate, p-nitrophenyl phosphate and 5′-nucleotides. The differential effects of ions on the FMN and β-glycerophosphate hydrolysing activities are discussed.

Effect of matrix cracking and material uncertainty on composite plates

A laminated composite plate model based on first order shear deformation theory is implemented using the finite element method.Matrix cracks are introduced into the finite element model by considering changes in the A, B and D matrices of composites. The effects of different boundary conditions, laminate types and ply angles on the behavior of composite plates with matrix cracks are studied.Finally, the effect of material property uncertainty, which is important for composite material on the composite plate, is investigated using Monte Carlo simulations. Probabilistic estimates of damage detection reliability in composite plates are made for static and dynamic measurements. It is found that the effect of uncertainty must be considered for accurate damage detection in composite structures. The estimates of variance obtained for observable system properties due to uncertainty can be used for developing more robust damage detection algorithms. (C) 2010 Elsevier Ltd. All rights reserved.

Positional dependence of material flow in friction stir welding: analysis of joint line remnant and its relevance to dissimilar metal welding

Understanding material flow in friction stir welding is important for production of sound dissimilar metal welding that control the intermixing of two alloys being welded and consequent formation of new constituents which influences the weld properties. In the present experimental investigation material flow patterns are visualised using dissimilar and similar aluminium alloys using a simple innovative ,experiment. The experimental results reveal that only a portion of material transported from the leading edge undergoes chaotic flow and the remaining is deposited systematically in the trailing edge of the weld. Using this information it is shown that the formation of a friction stir welding defect, joint line remnant, does not occur only when the weld interface is on the advancing side. The material flow visualisation study has been utilised to analyse the mechanism of weld formation and its usefulness in improving fatigue properties and for dissimilar metal welds.

High temperature mechanical properties of thermal barrier coated superalloy applied to combustor liner of aero engines

High temperature load controlled fatigue, hot tensile and accelerated creep properties of thermal barrier coated (TBC) Superni C263 alloy used as a candidate material in combustor liner of aero engines are highlighted in this paper. Acoustic emission technique has been utilised to characterise the ductile-brittle transition teperature the bond coat. Results revealed that the DBTT (ductile to brittle transition temperature) of this bond coat is around 923 K, which is in close proximity to the value reported for CoCrAlY type of bond coat. Finite element technique, used for analysing the equivalent stresses in the bond coat well within the elastic limit, revealed the highest order of equivalent stress at 1073 K as the bond coat is ductile above 923 K. The endurance limit in fatigue and the life of TBC coated composite under accelerated creep conditions are substantially higher than those of the substrate material. Fractographic features at high stresses under fatigue showed intergranular cleavage whereas those at low stresses were transgranular and ductile in nature. Delamination of the bond coat and spallation of the TBC at high stresses during fatigue was evident. Unlike in the case of fatigue, the mode of fracture in the substrate at very high stresses was transgranular whereas that at low stresses was intergranular in creep.

Magnetic properties of nanostructured ferrimagnetic zinc ferrite

Nanostructured ZnFe2O4 ferrites with different grain sizes were prepared by high energy ball milling for various milling times. Both the average grain size and the root mean square strain were estimated from the x-ray diffraction line broadening. The lattice parameter initially decreases slightly with milling and it increases with further milling. The magnetization is found to increase as the grain size decreases and its large value is attributed to the cation inversion associated with grain size reduction. The Fe-57 Mossbauer spectra were recorded at 300 K and 77 K for the samples with grain sizes of 22 and 11 nm. There is no evidence for the presence of the Fe2+ charge state. At 77 K the Mossbauer spectra consist of a magnetically ordered component along with a doublet due to the superparamagnetic behaviour of small crystalline grains with the superparamagnetic component decreasing with grain size reduction. At 4.2 K the sample with 11 nm grain size displays a magnetically blocked state as revealed by the Mossbauer spectrum. The Mossbauer spectrum of this sample recorded at 10 K in an external magnetic field of 6 T applied parallel to the direction of gamma rays clearly shows ferrimagnetic ordering of the sample. Also, the sample exhibits spin canting with a large canting angle, maybe due to a spin-glass-like surface layer or grain boundary anisotropies in the material.

Synthesis, magnetic and electrical properties of Fe-containing SiO2 nanocomposite

Nanocrystalline Fe powders were synthesized by transmetallation reaction and embedded in silica to form Fe-SiO2 nanocomposite. Thermomagnetic study of the as-prepared Fe sample indicates the presence of Fe3O4 and Fe particles. Oxidation studies of Fe and Fe-SiO2 show an increased thermal stability of Fe-SiO2 nanocomposite over pure Fe. The Fe-SiO2 shows an enhanced oxidation temperature (i.e., 780 K) and a maximum saturation magnetization value of (135 emu/g) with 64 wt.% of Fe content in silica. Electrical and dielectric behaviour of the Fe-SiO2 nanocomposite has been investigated as a function of temperature and frequency. Low frequency ac conductivity and dielectric constants were found to be influenced by desorptions of chemisorbed moisture. High saturation magnetization, thermal stability, frequency-dependent conductivity and low power loss make Fe-silica a promising material for high frequency applications. (C) 2010 Elsevier B.V. All rights reserved.

Microstructure and Properties of the Spray-Formed and Extruded 7075 Al Alloy

In the present investigation, a very good combination of strength and ductility, 630MPa 0.2% proof stress and 14.8% elongation to fracture in tensile test, has been obtained for the 7075 Al alloy after optimizing the processing parameters for spray forming, hot extruding the spray deposit, and peak aging the samples taken from the extruded rod. The spray deposits contained some porosity but it was almost eliminated on hot extrusion. Electron probe microanalysis revealed that even though spray forming was carried out in an open atmosphere, it did not affect the oxygen content and its distribution in the material on spray forming, because the atomizing argon gas provided a protective cover to molten droplets and prevented their oxidation. The chemical composition of the spray-formed material was found to be almost the same as the raw material, and the major alloying elements were found to be uniformly distributed in the extruded rod.

Synthesis, structure and magnetic properties of the polyoxovanadate cluster Zn-2(NH2(CH2)(2)NH2)(5)]{Zn(NH2(CH2)(2)NH2)(2)}(2){V18O42(H2O)\ ]center dot xH(2)O (x similar to 12), possessing a layered structure

A hydrothermal reaction of a mixture of ZnCl2, V2O5, ethylenediamine and water gave rise to a layered poly oxovanadate material. clusters. These clusters, with all the vanadium ions in the +4 state, are connected together through Zn(NH2(CH2)(2)NH2)(2) linkers forming a two-dimensional structure. The layers are also separated by distorted trigonal bipyramidal [Zn-2(NH2(CH2)(2)NH2)(5)] complexes. The Structure, thus, presents a dual role for the Zn-ethylenediamine complex. The magnetic susceptibility studies indicate that the interactions between the V centres in I are predominantly antiferromagnetic in nature and the compound shows highly frustrated behaviour. The magnetic properties are compared to the theoretical calculations based oil the Heisenberg model, in addition to correlating to the structure. Crystal data for the complexes are presented.

Design of Single-Input-Single-Output Compliant Mechanisms for Practical Applications Using Selection Maps

We present an interactive map-based technique for designing single-input-single-output compliant mechanisms that meet the requirements of practical applications. Our map juxtaposes user-specifications with the attributes of real compliant mechanisms stored in a database so that not only the practical feasibility of the specifications can be discerned quickly but also modifications can be done interactively to the existing compliant mechanisms. The practical utility of the method presented here exceeds that of shape and size optimizations because it accounts for manufacturing considerations, stress limits, and material selection. The premise for the method is the spring-leverage (SL) model, which characterizes the kinematic and elastostatic behavior of compliant mechanisms with only three SL constants. The user-specifications are met interactively using the beam-based 2D models of compliant mechanisms by changing their attributes such as: (i) overall size in two planar orthogonal directions, separately and together, (ii) uniform resizing of the in-plane widths of all the beam elements, (iii) uniform resizing of the out-of-plane thick-nesses of the beam elements, and (iv) the material. We present a design software program with a graphical user interface for interactive design. A case-study that describes the design procedure in detail is also presented while additional case-studies are posted on a website. DOI:10.1115/1.4001877].

Magnetically induced currents and magnetic response properties of molecules

The magnetically induced currents in organic monoring and multiring molecules, in Möbius shaped molecules and in inorganic all-metal molecules have been investigated by means of the Gauge-including magnetically induced currents (GIMIC) method. With the GIMIC method, the ring-current strengths and the ring-current density distributions can be calculated. For open-shell molecules, also the spin current can be obtained. The ring-current pathways and ring-current strengths can be used to understand the magnetic resonance properties of the molecules, to indirectly identify the effect of non-bonded interactions on NMR chemical shifts, to design new molecules with tailored properties and to discuss molecular aromaticity. In the thesis, the magnetic criterion for aromaticity has been adopted. According to this, a molecule which has a net diatropic ring current might be aromatic. Similarly, a molecule which has a net paratropic current might be antiaromatic. If the net current is zero, the molecule is nonaromatic. The electronic structure of the investigated molecules has been resolved by quantum chemical methods. The magnetically induced currents have been calculated with the GIMIC method at the density-functional theory (DFT) level, as well as at the self-consistent field Hartree-Fock (SCF-HF), at the Møller-Plesset perturbation theory of the second order (MP2) and at the coupled-cluster singles and doubles (CCSD) levels of theory. For closed-shell molecules, accurate ring-current strengths can be obtained with a reasonable computational cost at the DFT level and with rather small basis sets. For open-shell molecules, it is shown that correlated methods such as MP2 and CCSD might be needed to obtain reliable charge and spin currents. The basis set convergence has to be checked for open-shell molecules by performing calculations with large enough basis sets. The results discussed in the thesis have been published in eight papers. In addition, some previously unpublished results on the ring currents in the endohedral fullerene Sc3C2@C80 and in coronene are presented. It is shown that dynamical effects should be taken into account when modelling magnetic resonance parameters of endohedral metallofullerenes such as Sc3C2@C80. The ring-current strengths in a series of nano-sized hydrocarbon rings are related to static polarizabilities and to H-1 nuclear magnetic resonance (NMR) shieldings. In a case study on the possible aromaticity of a Möbius-shaped [16]annulene we found that, according to the magnetic criterion, the molecule is nonaromatic. The applicability of the GIMIC method to assign the aromatic character of molecules was confirmed in a study on the ring currents in simple monocylic aromatic, homoaromatic, antiaromatic, and nonaromatic hydrocarbons. Case studies on nanorings, hexaphyrins and [n]cycloparaphenylenes show that explicit calculations are needed to unravel the ring-current delocalization pathways in complex multiring molecules. The open-shell implementation of GIMIC was applied in studies on the charge currents and the spin currents in single-ring and bi-ring molecules with open shells. The aromaticity predictions that are made based on the GIMIC results are compared to other aromaticity criteria such as H-1 NMR shieldings and shifts, electric polarizabilities, bond-length alternation, as well as to predictions provided by the traditional Hückel (4n+2) rule and its more recent extensions that account for Möbius twisted molecules and for molecules with open shells.

Effect of grain size and texture on the mechanical properties of warm worked cadmium-1.5 Pct zinc alloy

The structural changes occurring during warm working of Cd-1.5 pct Zn alloy and their effect on the subsequent mechanical properties are studied. It is observed that changes in grain size and preferred orientation are important to a large extent in controlling the mechanical strength. The Hall-Petch slope,R decreases in the warm worked material while the friction stress, σo increases. The lowerR values are attributed to the development of a (101l) texture and the higher σo values are interpreted on the basis of changes in the basal texture.

Dielectric Properties of Epoxy-Al2O3 Nanocomposite System for Packaging Applications

In recent times, there has been an ever-growing need for polymer-based multifunctional materials for electronic packaging applications. In this direction, epoxy-Al2O3 nanocomposites at low filler loadings can provide an excellent material option, especially from the point of view of their dielectric properties. This paper reports the dielectric characteristics for such a system, results of which are observed to be interesting, unique, and advantageous as compared to traditionally used microcomposite systems. Nanocomposites are found to display lower values of permittivity/tan delta over a wide frequency range as compared to that of unfilled epoxy. This surprising observation has been attributed to the interaction between the epoxy chains and the nanoparticles, and in this paper this phenomenon is analyzed using a dual layer interface model reported for polymer nanocomposites. As for the other dielectric properties associated with the nanocomposites, the nano-filler loading seems to have a significant effect. The dc resistivity and ac dielectric strength of the nanocomposites were observed to be lower than that of the unfilled epoxy system at the investigated filler loadings, whereas the electrical discharge resistant properties showed a significant enhancement. Further analysis of the results obtained in this paper shows that the morphology of the interface region and its characteristics decide the observed interesting dielectric behaviors.