Beschreibung von Oberflächenphänomenen durch relativistische Clusterrechnungen unter Verwendung eines Einbettungsverfahrens

For the theoretical investigation of local phenomena (adsorption at surfaces, defects or impurities within a crystal, etc.) one can assume that the effects caused by the local disturbance are only limited to the neighbouring particles. With this model, that is well-known as cluster-approximation, an infinite system can be simulated by a much smaller segment of the surface (Cluster). The size of this segment varies strongly for different systems. Calculations to the convergence of bond distance and binding energy of an adsorbed aluminum atom on an Al(100)-surface showed that more than 100 atoms are necessary to get a sufficient description of surface properties. However with a full-quantummechanical approach these system sizes cannot be calculated because of the effort in computer memory and processor speed. Therefore we developed an embedding procedure for the simulation of surfaces and solids, where the whole system is partitioned in several parts which itsself are treated differently: the internal part (cluster), which is located near the place of the adsorbate, is calculated completely self-consistently and is embedded into an environment, whereas the influence of the environment on the cluster enters as an additional, external potential to the relativistic Kohn-Sham-equations. The basis of the procedure represents the density functional theory. However this means that the choice of the electronic density of the environment constitutes the quality of the embedding procedure. The environment density was modelled in three different ways: atomic densities; of a large prepended calculation without embedding transferred densities; bulk-densities (copied). The embedding procedure was tested on the atomic adsorptions of 'Al on Al(100) and Cu on Cu(100). The result was that if the environment is choices appropriately for the Al-system one needs only 9 embedded atoms to reproduce the results of exact slab-calculations. For the Cu-system first calculations without embedding procedures were accomplished, with the result that already 60 atoms are sufficient as a surface-cluster. Using the embedding procedure the same values with only 25 atoms were obtained. This means a substantial improvement if one takes into consideration that the calculation time increased cubically with the number of atoms. With the embedding method Infinite systems can be treated by molecular methods. Additionally the program code was extended by the possibility to make molecular-dynamic simulations. Now it is possible apart from the past calculations of fixed cores to investigate also structures of small clusters and surfaces. A first application we made with the adsorption of Cu on Cu(100). We calculated the relaxed positions of the atoms that were located close to the adsorption site and afterwards made the full-quantummechanical calculation of this system. We did that procedure for different distances to the surface. Thus a realistic adsorption process could be examined for the first time. It should be remarked that when doing the Cu reference-calculations (without embedding) we begun to parallelize the entire program code. Only because of this aspect the investigations for the 100 atomic Cu surface-clusters were possible. Due to the good efficiency of both the parallelization and the developed embedding procedure we will be able to apply the combination in future. This will help to work on more these areas it will be possible to bring in results of full-relativistic molecular calculations, what will be very interesting especially for the regime of heavy systems.

A User-Centric Perspective on Parallel Programming with Focus on OpenMP

The process of developing software that takes advantage of multiple processors is commonly referred to as parallel programming. For various reasons, this process is much harder than the sequential case. For decades, parallel programming has been a problem for a small niche only: engineers working on parallelizing mostly numerical applications in High Performance Computing. This has changed with the advent of multi-core processors in mainstream computer architectures. Parallel programming in our days becomes a problem for a much larger group of developers. The main objective of this thesis was to find ways to make parallel programming easier for them. Different aims were identified in order to reach the objective: research the state of the art of parallel programming today, improve the education of software developers about the topic, and provide programmers with powerful abstractions to make their work easier. To reach these aims, several key steps were taken. To start with, a survey was conducted among parallel programmers to find out about the state of the art. More than 250 people participated, yielding results about the parallel programming systems and languages in use, as well as about common problems with these systems. Furthermore, a study was conducted in university classes on parallel programming. It resulted in a list of frequently made mistakes that were analyzed and used to create a programmers' checklist to avoid them in the future. For programmers' education, an online resource was setup to collect experiences and knowledge in the field of parallel programming - called the Parawiki. Another key step in this direction was the creation of the Thinking Parallel weblog, where more than 50.000 readers to date have read essays on the topic. For the third aim (powerful abstractions), it was decided to concentrate on one parallel programming system: OpenMP. Its ease of use and high level of abstraction were the most important reasons for this decision. Two different research directions were pursued. The first one resulted in a parallel library called AthenaMP. It contains so-called generic components, derived from design patterns for parallel programming. These include functionality to enhance the locks provided by OpenMP, to perform operations on large amounts of data (data-parallel programming), and to enable the implementation of irregular algorithms using task pools. AthenaMP itself serves a triple role: the components are well-documented and can be used directly in programs, it enables developers to study the source code and learn from it, and it is possible for compiler writers to use it as a testing ground for their OpenMP compilers. The second research direction was targeted at changing the OpenMP specification to make the system more powerful. The main contributions here were a proposal to enable thread-cancellation and a proposal to avoid busy waiting. Both were implemented in a research compiler, shown to be useful in example applications, and proposed to the OpenMP Language Committee.

Neuartige Verfahren für die Überwachung und Diagnose von aktiv magnetgelagerten rotierenden Maschinen

Mit aktiven Magnetlagern ist es möglich, rotierende Körper durch magnetische Felder berührungsfrei zu lagern. Systembedingt sind bei aktiv magnetgelagerten Maschinen wesentliche Signale ohne zusätzlichen Aufwand an Messtechnik für Diagnoseaufgaben verfügbar. In der Arbeit wird ein Konzept entwickelt, das durch Verwendung der systeminhärenten Signale eine Diagnose magnetgelagerter rotierender Maschinen ermöglicht und somit neben einer kontinuierlichen Anlagenüberwachung eine schnelle Bewertung des Anlagenzustandes gestattet. Fehler können rechtzeitig und ursächlich in Art und Größe erkannt und entsprechende Gegenmaßnahmen eingeleitet werden. Anhand der erfassten Signale geschieht die Gewinnung von Merkmalen mit signal- und modellgestützten Verfahren. Für den Magnetlagerregelkreis erfolgen Untersuchungen zum Einsatz modellgestützter Parameteridentifikationsverfahren, deren Verwendbarkeit wird bei der Diagnose am Regler und Leistungsverstärker nachgewiesen. Unter Nutzung von Simulationsmodellen sowie durch Experimente an Versuchsständen werden die Merkmalsverläufe im normalen Referenzzustand und bei auftretenden Fehlern aufgenommen und die Ergebnisse in einer Wissensbasis abgelegt. Diese dient als Grundlage zur Festlegung von Grenzwerten und Regeln für die Überwachung des Systems und zur Erstellung wissensbasierter Diagnosemodelle. Bei der Überwachung werden die Merkmalsausprägungen auf das Überschreiten von Grenzwerten überprüft, Informationen über erkannte Fehler und Betriebszustände gebildet sowie gegebenenfalls Alarmmeldungen ausgegeben. Sich langsam anbahnende Fehler können durch die Berechnung der Merkmalstrends mit Hilfe der Regressionsanalyse erkannt werden. Über die bisher bei aktiven Magnetlagern übliche Überwachung von Grenzwerten hinaus erfolgt bei der Fehlerdiagnose eine Verknüpfung der extrahierten Merkmale zur Identifizierung und Lokalisierung auftretender Fehler. Die Diagnose geschieht mittels regelbasierter Fuzzy-Logik, dies gestattet die Einbeziehung von linguistischen Aussagen in Form von Expertenwissen sowie die Berücksichtigung von Unbestimmtheiten und ermöglicht damit eine Diagnose komplexer Systeme. Für Aktor-, Sensor- und Reglerfehler im Magnetlagerregelkreis sowie Fehler durch externe Kräfte und Unwuchten werden Diagnosemodelle erstellt und verifiziert. Es erfolgt der Nachweis, dass das entwickelte Diagnosekonzept mit beherrschbarem Rechenaufwand korrekte Diagnoseaussagen liefert. Durch Kaskadierung von Fuzzy-Logik-Modulen wird die Transparenz des Regelwerks gewahrt und die Abarbeitung der Regeln optimiert. Endresultat ist ein neuartiges hybrides Diagnosekonzept, welches signal- und modellgestützte Verfahren der Merkmalsgewinnung mit wissensbasierten Methoden der Fehlerdiagnose kombiniert. Das entwickelte Diagnosekonzept ist für die Anpassung an unterschiedliche Anforderungen und Anwendungen bei rotierenden Maschinen konzipiert.

Virtual Radio Engine

Software Defined Radio (SDR) hardware platforms use parallel architectures. Current concepts of developing applications (such as WLAN) for these platforms are complex, because developers describe an application with hardware-specifics that are relevant to parallelism such as mapping and scheduling. To reduce this complexity, we have developed a new programming approach for SDR applications, called Virtual Radio Engine (VRE). VRE defines a language for describing applications, and a tool chain that consists of a compiler kernel and other tools (such as a code generator) to generate executables. The thesis presents this concept, as well as describes the language and the compiler kernel that have been developed by the author. The language is hardware-independent, i.e., developers describe tasks and dependencies between them. The compiler kernel performs automatic parallelization, i.e., it is capable of transforming a hardware-independent program into a hardware-specific program by solving hardware-specifics, in particular mapping, scheduling and synchronizations. Thus, VRE simplifies programming tasks as developers do not solve hardware-specifics manually.

Molecular Beam Epitaxial Growth of III-V Semiconductor Nanostructures on Silicon Substrates

The main focus and concerns of this PhD thesis is the growth of III-V semiconductor nanostructures (Quantum dots (QDs) and quantum dashes) on silicon substrates using molecular beam epitaxy (MBE) technique. The investigation of influence of the major growth parameters on their basic properties (density, geometry, composition, size etc.) and the systematic characterization of their structural and optical properties are the core of the research work. The monolithic integration of III-V optoelectronic devices with silicon electronic circuits could bring enormous prospect for the existing semiconductor technology. Our challenging approach is to combine the superior passive optical properties of silicon with the superior optical emission properties of III-V material by reducing the amount of III-V materials to the very limit of the active region. Different heteroepitaxial integration approaches have been investigated to overcome the materials issues between III-V and Si. However, this include the self-assembled growth of InAs and InGaAs QDs in silicon and GaAx matrices directly on flat silicon substrate, sitecontrolled growth of (GaAs/In0,15Ga0,85As/GaAs) QDs on pre-patterned Si substrate and the direct growth of GaP on Si using migration enhanced epitaxy (MEE) and MBE growth modes. An efficient ex-situ-buffered HF (BHF) and in-situ surface cleaning sequence based on atomic hydrogen (AH) cleaning at 500 °C combined with thermal oxide desorption within a temperature range of 700-900 °C has been established. The removal of oxide desorption was confirmed by semicircular streaky reflection high energy electron diffraction (RHEED) patterns indicating a 2D smooth surface construction prior to the MBE growth. The evolution of size, density and shape of the QDs are ex-situ characterized by atomic-force microscopy (AFM) and transmission electron microscopy (TEM). The InAs QDs density is strongly increased from 108 to 1011 cm-2 at V/III ratios in the range of 15-35 (beam equivalent pressure values). InAs QD formations are not observed at temperatures of 500 °C and above. Growth experiments on (111) substrates show orientation dependent QD formation behaviour. A significant shape and size transition with elongated InAs quantum dots and dashes has been observed on (111) orientation and at higher Indium-growth rate of 0.3 ML/s. The 2D strain mapping derived from high-resolution TEM of InAs QDs embedded in silicon matrix confirmed semi-coherent and fully relaxed QDs embedded in defectfree silicon matrix. The strain relaxation is released by dislocation loops exclusively localized along the InAs/Si interfaces and partial dislocations with stacking faults inside the InAs clusters. The site controlled growth of GaAs/In0,15Ga0,85As/GaAs nanostructures has been demonstrated for the first time with 1 μm spacing and very low nominal deposition thicknesses, directly on pre-patterned Si without the use of SiO2 mask. Thin planar GaP layer was successfully grown through migration enhanced epitaxy (MEE) to initiate a planar GaP wetting layer at the polar/non-polar interface, which work as a virtual GaP substrate, for the GaP-MBE subsequently growth on the GaP-MEE layer with total thickness of 50 nm. The best root mean square (RMS) roughness value was as good as 1.3 nm. However, these results are highly encouraging for the realization of III-V optical devices on silicon for potential applications.

Ansätze einer akteursbasierten Innovationserklärung

Mit der vorliegenden Arbeit soll ein Beitrag zu einer (empirisch) gehaltvollen Mikrofundierung des Innovationsgeschehens im Rahmen einer evolutorischen Perspektive geleistet werden. Der verhaltensbezogene Schwerpunkt ist dabei, in unterschiedlichem Ausmaß, auf das Akteurs- und Innovationsmodell von Herbert Simon bzw. der Carnegie-School ausgerichtet und ergänzt, spezifiziert und erweitert dieses unter anderem um vertiefende Befunde der Kreativitäts- und Kognitionsforschung bzw. der Psychologie und der Vertrauensforschung sowie auch der modernen Innovationsforschung. zudem Bezug auf einen gesellschaftlich und ökonomisch relevanten Gegenstandsbereich der Innovation, die Umweltinnovation. Die Arbeit ist sowohl konzeptionell als auch empirisch ausgerichtet, zudem findet die Methode der Computersimulation in Form zweier Multi-Agentensysteme Anwendung. Als zusammenfassendes Ergebnis lässt sich im Allgemeinen festhalten, dass Innovationen als hochprekäre Prozesse anzusehen sind, welche auf einer Verbindung von spezifischen Akteursmerkmalen, Akteurskonstellationen und Umfeldbedingungen beruhen, Iterationsschleifen unterliegen (u.a. durch Lernen, Rückkoppelungen und Aufbau von Vertrauen) und Teil eines umfassenderen Handlungs- sowie (im Falle von Unternehmen) Organisationskontextes sind. Das Akteurshandeln und die Interaktion von Akteuren sind dabei Ausgangspunkt für Emergenzen auf der Meso- und der Makroebene. Die Ergebnisse der Analysen der in dieser Arbeit enthaltenen fünf Fachbeiträge zeigen im Speziellen, dass der Ansatz von Herbert Simon bzw. der Carnegie-School eine geeignete theoretische Grundlage zur Erfassung einer prozessorientierten Mikrofundierung des Gegenstandsbereichs der Innovation darstellt und – bei geeigneter Ergänzung und Adaption an den jeweiligen Erkenntnisgegenstand – eine differenzierte Betrachtung unterschiedlicher Arten von Innovationsprozessen und deren akteursbasierten Grundlagen sowohl auf der individuellen Ebene als auch auf Ebene von Unternehmen ermöglicht. Zudem wird deutlich, dass der Ansatz von Herbert Simon bzw. der Carnegie-School mit dem Initiationsmodell einen zusätzlichen Aspekt in die Diskussion einbringt, welcher bislang wenig Aufmerksamkeit fand, jedoch konstitutiv für eine ökonomische Perspektive ist: die Analyse der Bestimmungsgrößen (und des Prozesses) der Entscheidung zur Innovation. Denn auch wenn das Verständnis der Prozesse bzw. der Determinanten der Erstellung, Umsetzung und Diffusion von Innovationen von grundlegender Bedeutung ist, ist letztendlich die Frage, warum und unter welchen Umständen Akteure sich für Innovationen entscheiden, ein zentraler Kernbereich einer ökonomischen Betrachtung. Die Ergebnisse der Arbeit sind auch für die praktische Wirtschaftspolitik von Bedeutung, insbesondere mit Blick auf Innovationsprozesse und Umweltwirkungen.

Finding Spaces for Urban Food Production – Matching Spatial and Stakeholder Analysis with Urban Agriculture Approaches in the Urban Renewal Area of Dortmund-Hörde, Germany

Using the case of an economically declined neighbourhood in the post-industrial German Ruhr Area (sometimes characterized as Germany’s “Rust Belt”), we analyse, describe and conclude how urban agriculture can be used as a catalyst to stimulate and support urban renewal and regeneration, especially from a socio-cultural perspective. Using the methodological framework of participatory action research, and linking bottom-up and top-down planning approaches, a project path was developed to include the population affected and foster individual responsibility for their district, as well as to strengthen inhabitants and stakeholder groups in a permanent collective stewardship for the individual forms of urban agriculture developed and implemented. On a more abstract level, the research carried out can be characterized as a form of action research with an intended transgression of the boundaries between research, planning, design, and implementation. We conclude that by synchronously combining those four domains with intense feedback loops, synergies for the academic knowledge on the potential performance of urban agriculture in terms of sustainable development, as well as the benefits for the case-study area and the interests of individual urban gardeners can be achieved.