Thesis (Ph.D.)--McMaster University, 2004. / Advisor: David Venus. Includes bibliographical references (leaves 138-144). Also available via World Wide Web.

Research on two-dimensional (2D) materials currently occupies a sizeable fraction of the materials science community, which has led to the development of a comprehensive body of knowledge on such layered structures. However, the goal of this thesis is to deepen the understanding of the comparatively unknown heterostructures composed of different stacked layers. First, we utilise linear-scaling density functional theory (LS-DFT) to simulate intricate interfaces between the most promising layered materials, such as transition metal dichalcogenides (TMDC) or black phosphorus (BP) and hexagonal boron nitride (hBN). We show that hBN can protect BP from external influences, while also preventing the band-gap reduction in BP stacks, and enabling the use of BP heterostructures as tunnelling field effect transistors. Moreover, our simulations of the electronic structure of TMDC interfaces have reproduced photoemission spectroscopy observations, and have also provided an explanation for the coexistence of commensurate and incommensurate phases within the same crystal. Secondly, we have developed new functionality to be used in the future study of 2D heterostructures, in the form of a linear-response phonon formalism for LS-DFT. As part of its implementation, we have solved multiple implementation and theoretical issues through the use of novel algorithms.

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Content: Preface Selected publications Statistics (Publications and patents, Concluded scientific degrees; Appointments and honors; Invited conference contributions, colloquia, lectures and talks; Conferences, workshops, colloquia and seminars; Exchange of researchers; Projects) Doctoral training programme Experimental equipment User facilities and services Organization chart and personnel

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Les chutes de pierres et de blocs posent des problèmes de gestion du territoire dans les zones montagneuses. Or la caractérisation temporelle du risque de rupture dans les massifs rocheux passe par la description de la cinétique des phénomènes d'altération. Dans le cas des falaises de calcaire en région montagneuse, on peut estimer que le processus prépondérant d'altération est la propagation de la fissuration sous l'effet des cycles de gel-dégel. Ce mécanisme de rupture par le gel a été reproduit en laboratoire sur des éprouvettes entaillées. Les différentes expérimentations ont permis d'établir un modèle de la contrainte générée par le gel. L'allure de la contrainte, le long de la paroi d'une fissure, présente un maximum qui, avec le temps, se propage en profondeur jusqu'à une valeur-limite apparemment intrinsèquement liée au matériau. En fait la contrainte générée est le résultat de l'équilibre entre la pression de confinement induite par la progression du front de glace en profondeur dans la fissure et les pertes d'eau dans le réseau poreux de la roche environnante. Elle est donc fortement dépendante de la géométrie de la fissure et des caractéristiques du réseau poreux de la roche. Le facteur d'intensité de contrainte en fond de fissure correspondant au modèle de contraintes établi a été analytiquement estimé. Il est conforme à la possibilité d'initiation de la rupture selon le principe de la mécanique de la rupture. Des observations microscopiques effectuées au cours des cycles de gel-dégel ont mis en évidence une rupture progressive et hétérogène des calcaires. La propagation des fissures observée a fait l'objet d'une simulation numérique aux résultats encourageants. Cette étude a permis de donner des éléments-clé pouvant servir à l'élaboration d'une méthode de prévision de détachement d'un bloc rocheux soumis à l'alternance de périodes de gel et de dégel.

Les travaux de recherche présentés dans ce mémoire concernent la prédiction et l'amélioration des performances des machines outils à structure parallèle dans le but de produire des pièces conformes à la qualité requise. Ces travaux s'inscrivent dans une problématique global d'optimisation du triplet pièce/ processus/ machine. Le problème posé se situe au niveau de l'influence de la structure sur la qualité de la pièce usinée. La thèse l'illustre à travres l'analyse de l'influence des comportements statique et gèométrique des structures parallèles sur la forme des surfaces usinées. Ce travail prppose alors des avancées suivant deux axes fondamentaux : La définition d'un espace de travail statistiquement admissible, La proposition d'une méthode d'identification du processus. Ces approches sont alors projetées dans un contexte industriel, permettant ainsi de définir le concept de maintenance géométrique de la machine et d'identification global / local

In 2012 the HZDR, and in consequence also the Institute of Ion Beam Physics and Materials Research (IIM) including its Ion Beam Center (IBC), has undergone a scientific evaluation. The evaluation committee composed of the Scientific Advisory Board and numerous external experts in our field of research concluded that “the overall quality of the scientific work is excellent”, that “there are an impressive number of young scientists working enthusiastically on a variety of high-level projects” and that “the choice of these projects represents a clear underlying strategy and vision”. We feel honored and are proud that the external view on our scientific achievements is that extraordinary. In view of this outstanding result we would like to express our gratitude to all our staff members for their commitment and efforts! In the past year, we continued our integration into the Helmholtz Association of German Research Centers (HGF) with our Institute mostly active in the research area “Matter”, but also involved in a number of activities in the research area “Energy”. In this respect, many consultations were held with the Helmholtz centers contributing to common research areas to precisely define the role we will play in the newly established HGF program “From Matter to Materials and Life” (see schematic below). Our IBC has been recognized as a large-scale user facility for ion beam analysis and modification of materials, i.e., specializing on materials science. In particular, the IBC plays a prominent role in the recently approved Helmholtz Energy Materials Characterization Platform (HEMCP), which mainly concentrates on the development of dedicated analytical tools for the characterization of materials required for future energy technologies. The successes achieved by the IBC allows us to invest 7200 k€ to further improve and strengthen the ion beam capabilities at the Institute. In addition to this infrastructure-related grant, we were also successful in our funding application for the establishment of the International Helmholtz Research School for Nanoelectronic Networks (IHRS NANONET), aiming at promoting the next generation of leading scientists in the field of nanoelectronics. The IHRS NANONET is coordinated by our Institute and offers a well-structured PhD program to outstanding students of all nationalities with emphasis on interdisciplinary research and comprehensive training in technical and professional skills.

This past year 2014 was the year when we finally completely arrived as a “full member” in the Helmholtz Association. This is related to the successfully passed research evaluation in the framework of the Program Oriented Funding (POF), which will give us a stable and predictable funding for the next five years (2015 – 2019). This is particularly true for our large-scale user facilities, like the Ion Beam Center (IBC) and the electron accelerator ELBE with the free-electron laser. Most of our activities are assigned to the program “From Matter to Materials and Life” within the research area “Matter”, in cooperation with several other German Helmholtz Centers. Our in-house research is performed in three so-called research themes, as depicted in the schematic below. What is missing there for simplicity is a small part of our activities in the program “Nuclear Waste Management and Safety” within the research area “Energy”. Our research and facilities were well appreciated by the evaluation committee, who made the following judgement about the Ion Beam Center: “The Ion Beam Centre (IBC) of HZDR is an internationally leading ion-beam facility (with ion energies ranging from several eV to several tens of MeV). At both the national and international level it is one of the key players and is unique in its kind. The synergy between forefront research and user service has been leading to a very good publication output for both in-house research and user research. … The very broad range of beam energies, the versatility of techniques and applications – both for ion beam modification of materials and for ion-beam analysis – makes the IBC unique in its kind. … The strength of IBC is that its activities are based on a combination of forefront research and user service, which mutually interact in synergy and strengthen one another. In turn, this synergy has been leading to a very good publication output for both in-house research and user research.” In order to make our Annual Report a bit more compact, we have decided to include only four full journal papers this year. This was also triggered by the fact that our publication activities have turned out be become more diverse, in more diverse journals than in the past, and often through longer papers, which would be too long to reprint them here. However, apart from the constantly quantitatively high publication output, we succeeded to publish in excellent journals such as Nature Physics, Nano Letters and Physical Review Letters, in fields as diverse as ion beam physics, magnetism and terahertz spectroscopy. Two of our scientists, Dr. Artur Erbe and Dr. Alexej Pashkin obtained their Habilitation in 2014, both at University of Konstanz. For the first time, we are hosting an Emmy Noether Young Investigator Group funded by the Deutsche Forschungsgemeinschaft (DFG); the group works on the hot topic of magnonics and is headed by Dr. Helmut Schultheiß. Finally we would like to cordially thank all partners, friends, and organizations who supported our progress in 2014. Special thanks are due to the Executive Board of the Helmholtz-Zentrum Dresden-Rossendorf, the Minister of Science and Arts of the Free State of Saxony, and the Minister of Education and Research of the Federal Government of Germany. Numerous partners from universities, industry and research institutes all around the world contributed essentially, and play a crucial role for the further development of the institute. Last but not least, the directors would like to thank again all IIM staff for their efforts and excellent contributions in 2014.

Thesis (Ph. D.)--University of Oregon, 1999. / Typescript. Includes vita and abstract. Includes bibliographical references (leaves 165-166). Also available for download via the World Wide Web; free to University of Oregon users. Address: http://wwwlib.umi.com/cr/uoregon/fullcit?p9948028.