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This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their application to complex systems (glasses, molecular systems . . . ). Several other lectures and seminars focused on the methods of elaboration of interatomic potentials and to a critical presentation of quantum simulation techniques. On the other hand, seminars and poster sessions offered the opportunity to discuss the results of a great variety of simulation studies dealing with materials and complex systems. We hope that these proceedings will be of some help for those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris, J. Castaing, C. R. A. Catlow, G. Ciccotti, J. Friedel, M. Gillan, J. P. Hansen, M. L. Klein, G. Martin, S. Nose, L. Rull-Fernandez, J. Valleau, J. Villain. The main financial support has been provided by the NATO Scientific Affairs Division and the Commission of European Communities (plan Science).
The current volume in the series Vibrational Spectra and Structure is a single topic volume on the vibrational spectra of molecules containing silicon in the solid state. Molecular Approaches to Solids has been treated by the workers in the Institute for Silicate Chemistry of the Russian Academy of Science in St. Petersburg for the past two decades. In the last 15 years, a number of publications have originated from the laboratory where quantum mechanical computations for suitably selected molecules have been utilized to explain the origins of some structure bonding interrelationships and silicates and to evaluate their force constants.Since most of the developments in this area have been published in the Russian literature they remain relatively inaccessible to the Western scientists. This volume is a compilation of many of these publications and summarizes the essential conclusions of these studies.Unfortunately, Professor Lazarev passed away after he had submitted the volume for publication.
Awareness of the need and potential of supercomputers for scientific and engineering research has grown tremendously in the past few years. It has culminated in the Super computer Initiative undertaken two years aga by the National Science Foundation and presently under full development in the United States. Similar initiatives are under way in several European countries and in Japan too. Thus the organization of a symposium on 'Supercomputer Simulations in Chemistry' appeared timely, and such a meeting was held in Montreal (Canada) in August 1985, sponsored by IBM-Kingston and IBM-Canada, and organized by Dr. Enrico Clementi and Dr. Michel Dupuis. In connection with this, IBM's support of the Cornell University Supercomputer Center, several projects in the IBM Research Division, the experimental parallel engine (ICAP) assembled at IBM-Kingston, and the announcement (Fall 1985) of an add-on vector feature to the 3090 IBM mainframe underscore IBM's commitment to high-end scientific/engineering computing. The papers presented in this volume discuss topics in quantum mechanical and statis tical mechanical simulations, both of which test the limits of computer hardware and soft ware. Already a great deal of effort has been put into using vector supercomputers in these two areae. Much more is needed and, without doubt, ie bound to happen. To start, an historical perspective of computational quantum chemistry is provided by Professor Löwdin. The contribution by Ohno and co-workers gives an indication of the present status of Japanese supercomputers. Kutzelnigg et al. , Bauschlicher et al. , and Guest et al.
Materials Science and Engineering theme is a component of Encyclopedia of Physical Sciences, Engineering and Technology Resources in the global Encyclopedia of Life Support Systems (EOLSS), which is an integrated compendium of twenty one Encyclopedias. Materials Science and Engineering is concerned with the development and selection of the best possible material for a particular engineering task and the determination of the most effective method of producing the materials and the component. The Theme with contributions from distinguished experts in the field, discusses Materials Science and Engineering. In this theme the history of materials is traced and the concept of structure (atomic structure, microstructure and defect structure) and its relationship to properties developed. The theme is structured in five main topics: Materials Science and Engineering; Optimization of Materials Properties; Structural and Functional Materials; Materials Processing and Manufacturing Technologies; Detection of Defects and Assessment of Serviceability; Materials of the Future, which are then expanded into multiple subtopics, each as a chapter. These three volumes are aimed at the following five major target audiences: University and College students Educators, Professional practitioners, Research personnel and Policy analysts, managers, and decision makers and NGOs.
Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right. Its practitioners, computational chemists, are neither chemists who dabble in computing nor programmers who have an interest in chemistry, but computa tional scientists whose aim is to solve a wide range of chemical problems using modern computing machines. This book gives a broad overview of the methods and techniques employed by the computational chemist and of the wide range of problems to which he is applying them. It is divided into three parts. The first part records the basics of chemistry and of computational science that are essential to an understanding of the methods of computational chemistry. These methods are described in the second part of the book. In the third part, a survey is given of some areas in which the techniques of computational chemistry are being applied. As a result of the limited space available in a single volume, the areas covered are necessarily selective. Nevertheless, a sufficiently wide range of applications are described to provide the reader with a balanced overview of the many problems being attacked by computational studies in chemistry.
The material in this book is based on invited and contributed pa pers presented at the NATO Advanced Research Workshop on INon-stoichio l metric Compounds held in Ringberg Castle, Rottach-Egern (Bavarian Alps), Germany, July 3-9, 1988. The workshop followed previous meetings held in Mogilany, Poland (1980), Alenya, France (1982), Penn State, USA (1984) and Keele University, UK (1986). The aim of these workshops is to present and discuss up-to-date knowledge in the study of non-stoichiometry and its effect on materials properties as well as to indicate the most urgent research pathways required in this field. Since the subject of non-stoichiometry is interdisciplinary, the workshops bring together solid state physicists and chemists, surface scientists, materials scientists, ceramists and metallurgists. The present workshop, which gathered 42 scientists of an inter national reputation, mainly considered the effect of surfaces, grain boundaries and structural defects on materials properties. From discus sions during this meeting it emerged that correct understanding of properties of ceramic materials requires urgent studies on the defect structure of the interface region. Progress in this direction requires the development of the interface defect chemistry. This is the task for materials scientists in the near future. The present proceedings includes both theoretical and experimen tal work on general aspects of non-stoichiometry, defect structure and diffusion in relation to the bulk and to the interface region of such materials as high tech ceramics, solid electrolytes, electronic cera mics, nuclear materials and high Tc oxide superconductors.
These volumes are a component of Encyclopedia of Water Sciences, Engineering and Technology Resources in the global Encyclopedia of Life Support Systems (EOLSS), which is an integrated compendium of twenty one Encyclopedias. The books are concerned with the development and selection of the best possible material for a particular engineering task and the determination of the most effective method of producing the materials and the component. The complexity of modern processing and the need for efficient production and use of materials are discussed and illustrated by examples from current practice. Properties are determined by structure, which in turn depends on the processing route. Theses volumes are aimed at the following five major target audiences: University and College Students Educators, Professional Practitioners, Research Personnel and Policy and Decision Makers.