The Institute of Ion Beam Physics and Materials Research (IIM) is one of the six institutes of what was called Forschungszentrum Dresden-Rossendorf (FZD) until the end of 2010, but since this year 2011 is called “Helmholtz-Zentrum Dresden-Rossendorf (HZDR)”. This change reflects a significant transition for us: it means that the research center is now member of the Helmholtz Association of German Research Centers (HGF), i.e., a real government research laboratory, with the mission to perform research to solve fundamental societal problems. Often to date those are called the “Grand Challenges” and comprise issues such as energy supply and resources, health in relation to aging population, future mobility, or the information society. This Annual Report already bears the new corporate design, adequate for the time of its issueing, but reports results from the year 2010, when we were still member of the Leibniz Association (WGL). Our research is still mainly in the fields of semiconductor physics and materials science using ion beams. The institute operates a national and international Ion Beam Center, which, in addition to its own scientific activities, makes available fast ion technologies to universities, other research institutes, and industry. Parts of its activities are also dedicated to exploit the infrared/THz freeelectron laser at the 40 MeV superconducting electron accelerator ELBE for condensed matter research. For both facilities the institute holds EU grants for funding access of external users.

In this work the interaction between peripherally (b) substituted nickel tetrahydroxyphthalocyanines (b-NiPc(OH)4 and poly-b-Ni(O)Pc(OH)4) with 4-chlorophenol is theoretically rationalized by performing calculations at the B3LYP/6-31G(d) level. Density functional theory (DFT) and molecular orbital theory are used to calculate the condensed Fukui function for phthalocyanine derivatives and 4-chlorophenol, in order to determine the reactive sites involved when 4-chlorophenol is oxidized, and to compare theoretically predicted reactivity to experimentally determined electrocatalytic activity. Electrocatalytic activities of adsorbed NiPc derivatives: OPGE-α-NiPc(OH)8 (OPGE = ordinary pyrolytic graphite electrode, α = nonperipheral substitution), OPGE-a-NiPc(OH)4 and OPGE-β- NiPc(OH)4 are compared with those of the polymerized counterparts: OPGE-poly-α-Ni(O)Pc(OH)8, OPGE poly-a-NiPc(OH)4 and OPGE-poly-β-NiPc(OH)4, respectively. β-NiPc(NH2)4, β-NiPc(OH)4, α-NiPc(OH)4, α-NiPc(OH)8, α-NiPc(C10H21)8 are adsorbed on singled walled carbon nanotube (SWCNT) and β-NiPc(NH2)4-SWCNT (linked to SWCNT), are used to modify glassy carbon electrode (GCE) and employed for the electro oxidation of chlorophenols. The β-NiPc(NH2)4-SWCNT gave the best current response for the oxidation of 4-chlorophenol. α-NiPc(OH)8-SWCNT and α-NiPc(C10H21)8 gave the best resistance to electrode fouling due to oxidation by product of 4-chlorophenol. The synthesis of conjugates of cadmium telluride quantum dots (CdTe-QDs) capped with thioglycolic acid and peripherally substituted nickel tetraamino phthalocyanine (β-NiPc(NH2)4) complex were also employed for the oxidation of chlorophenols. Separation of one of the diastereomers of 1, 2-subnaphthalocyanine (SubNPc) was achieved as well as separation of the enantiomers. The absorption and magnetic circular dichroism spectra, together with theoretical calculations, reveal rather small variations in the frontier molecular orbitals of the SubNPc compared to conventional subphthalocyanine (SubPc), except for the destabilization of the highest occupied molecular orbital (HOMO), which results in a characteristic absorption in the Soret band region. The chirality of SubNPc, including the cyclic dichroism (CD) signs and intensities, are discussed in detail.

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Three dimensional contact problems of square orthotropic laminates indented by a rigid spherical indenter are solved. Simplified problems of indentations of beam and isotropic square plate are studied first to develop an efficient numerical technique and to gather the knowledge of the shape of the contact area in order to solve for the three dimensional orthotropic cases. The approach combines an exact solution method in conjunction with a simple discretization numerical scheme. Numerical sensitivity due to the ill-posed nature of the problem was experienced but was cured by enhancing the numerical approach with a least square spirit. Well agreement is obtained by comparing the results of these simplified studies with available published solutions. For isotropic plate, contact area is found to be either a circle or a hypotrochoid of four lobes featured with a shorter length of contact along the through-the- corner directions of the plate. Hertz's theory fails earlier than assuming the contact area to be a circle. In-plane dependence of the contact stress is presented to illustrate the difference of contact behavior between a square plate and a circular plate. Load-indentation relation reveals indenting a square plate is harder than indenting a circular plate of a diameter equal to the side length of the square plate. Solutions of multi-layered orthotropic cases are achieved by employing a modified analytical approach with the same numerical method. Three different configurations of plate are implemented for the orthotropic case, namely, a single layered magnesium (Mg) plate, which is slightly orthotropic, and a single and double layered plates of graphite-epoxy (G-E), which are highly orthotropic. Results for the (Mg) plate agrees with the previous isotropic case. Concept of modifying the previous hypotrochoids is introduced to seek for the contact stresses for comparatively large indentation conditions. Single-layered (G-E) plate was implemented for small indentations. The result supports the validity of Hertz's theory for small indentation and shows a relatively longer contact length in the direction of less stiffness. Two layered (G-E) plate illustrates similar distributions for the contact stresses along both of the in-plane directions with a smaller range of validity of Hertzian type behavior than the previous cases. The boundary effect prevails at the initial stage of indentation but is overcome by the effect of material orthotropy as the indentation proceeds. Thus, the contact area for small indentation appears to be the same kind of hypotrochoids as located in the isotropic case but changes to be the other type of hypotrochoids as the indentation advances. / Ph. D.

Free-edge effects in composite laminates were studied experimentally. Strains were determined and compared on a ply-by-ply basis for the curved edges of a hole in thick composite panels and along the straight free-edge of the panels. The experimental technique of moire interferometry was extended to take measurements of in-plane deformations on singly-curved surfaces. A replication scheme was developed to produce high-frequency diffraction gratings on singly-curved surfaces. Two different techniques were developed to interrogate specimen gratings on 25.4 mm (1 in.) diameter holes. Eight thick composite laminates from three material systems were tested in uniaxial compression on a screw-driven testing machine. Interlaminar deformations were measured at the straight free-edge on four of the specimens. Strain distributions on the straight free-edge were compared with FEM results for two specimens. Good agreement was obtained for one specimen while poor agreement was obtained for the other. / Ph. D.

Intelligent materials are a class of material systems usually consisting of a composite or hybrid material system with fibrous or distributed actuators, various sensors and a control system. One type of actuator being developed for intelligent material systems is made of nitinol or shape memory alloy wire. In order for nitinol and other actuators to be a reliable part of the system, the effect of composite manufacturing on the actuators’ performance and behavior must be determined. The results of a study investigating the effects of a "high temperature" thermoplastic composite processing cycle on the nitinol actuator’s performance is presented. A study of the interfacial strength between the actuators and APC-2 thermoplastic composite is also reported. The nitinol actuators were exposed to high temperature (400°C) composite processing cycles. Critical parameters of the processing cycles were varied to determine their effect on the actuators’ performance. After the processing cycles, the nitinol actuators demonstrated useable recovery stresses (σ_r^u) of 173-265 MPa. The σ_r^u of a nitinol actuator in the virgin state, subjected to a thermoset processing cycle, and embedded in a specimen of APC-2 thermoplastic composite was also tested to develop a basis for comparison. The quality of the actuator-composite interface bond was tested by pull-out testing and fatigue loading to determine if the actuator is adequately bonded with the host composite. Pull-out forces of 30-50 N could fracture the actuator-composite interface, but 1000 activation cycles of the actuator produced no damage in the bond between actuator and host composite. / Master of Science

Damage initiation and growth under compression-compression fatigue loading were investigated for a stitched uniweave material system with an underlying AS4/3501-6 quasi-isotropic layup. Performance of unnotched specimens having stitch rows at either 0° or 90° to the loading direction was compared. Special attention was given to the effects of stitching-related manufacturing defects. Damage evaluation techniques included edge replication, stiffness monitoring, X-ray radiography, residual compressive strength, and laminate sectioning. It was found that the manufacturing defect of inclined stitches had the greatest adverse effect on material performance. 0° and 90° specimen performances were generally the same. While the stitches were the source of damage initiation, they also slowed damage propagation both along the length and across the width and affected through the thickness damage growth. A pinched layer zone formed by the stitches particularly affected damage initiation and growth. The compression failure mode was transverse shear for all specimens, both in static compression and fatigue cycling tests. Specimens without stitches were not available for comparison. / Master of Science

With the large number and diversity of materials available today, the ability of the manufacturer to control properties is critical for the success of a product in the market. Although we have little or no control over the engineering properties of solid wood, the potential for the design of material properties in composites is great. Large strides are presently being made in the design of non-veneer structural panels by using material science principles. However, a large gap in our knowledge of the composite system is in the understanding of how raw material properties and processing variables interact to influence the internal geometry and material properties of the components in situ. The ability to use production variables to control material properties of the composite is an extremely valuable tool. The goal of this research is to provide an understanding of how the heat and mass transfer inside a flakeboard during pressing, interacts with the viscoelastic behavior of individual flakes to influence density gradient formation and in situ flake properties. The specific objectives: l. To use observed changes in the temperature and gas pressure of the internal environment of panels during the pressing cycle to describe the composition of the gas phase. 2. To use the calculated composition of the gas phase and measured temperature for the internal environment as boundary conditions for a fundamental heat and mass transfer model to access changes in the temperature and moisture content of the wood component during pressing. 3. To use the temperature and moisture content relations above to qualitatively relate press conditions to the formation of density gradients through changes in the glass transition temperature of the amorphous polymers in wood. 4. To utilize micromechanical models of cellular materials in conjunction with linear viscoelasticity of polymers to develop a nonlinear viscoelasticity model for wood in transverse compression. The approach couples the viscoelastic behavior of the amorphous polymers in wood with the structure imposed by anatomy. These theories, if applicable to wood, can greatly simplify the study of many similar systems combining environmental conditions and mechanical properties. / Ph. D.

A simple expression using a critical fillet hoop stress (CFHS) model was derived to predict the capacity of a simply supported wood beam with a notch on the tension face between the supports. The derivation used the hypothesis that cracking initiates when the hoop stress tangent to the free surface of a round-cornered notch exceeds a critical value. This critical value is characteristic to the material. Finite element modeling was used to explore the effects of a broad range of notch geometries, notch locations, beam sizes, loading configurations, and material elastic properties on fillet hoop stress. The analyses assumed homogeneous, orthotropic, linear elastic behavior, and used a hybrid element to provide accurate results in the region of high stress gradients. Simplified, closed form expressions to predict maximum hoop stress were developed from the numerical results. Notched beam tests included nine wood materials, encompassing hardwoods and softwoods in both green and kiln-dried conditions. A broad array of notch geometries was tested. A theoretical framework related the experimental failure loads with the calculated maximum fillet hoop stress values. The dependence of failure loads on notch geometry, location, and loading condition was described well by the predictive expression derived from the finite element modeling. The CFHS model can be applied to sharp-cornered notches when an appropriate effective fillet radius is substituted into the strength equation. Preliminary test results showed the effective fillet radius to be material dependent; theoretical analysis suggested a beam depth dependence as well. The notched beam strength equation utilizes a single material constant which can be experimentally determined from tests of beams with a single notch geometry. The notched beam strength parameter, κ, was found to be strongly related to specific gravity and cross-grain tensile strength. The regression equation from this work can be used to estimate κ for solid wood materials outside of this study. CFHS results compared favorably with those of earlier models shown to be accurate over a more limited set of cases. In addition to its broad applicability, the CFHS method benefits from its reliance on only one, easily determined, material parameter and avoids the need for directional fracture toughness and elastic parameter data which are very difficult to obtain. / Ph. D.

This research was undertaken as a contribution to the study of light weight ceramic materials. Specifically the relationship of bulk density and strength was investigated and an empirical equation for the type Y=aX^b, where Y represents unit crushing strength and X represents bulk specific gravity, was found to agree with the data. It was found that a rational theory for the strength of light weight ceramic materials is possible of attainment. / Master of Science