Download or read book Quantum Molecular Dynamics Simulation of Surface and Defect Structure in Solids written by Mark Francis Needels and published by . This book was released on 1990 with total page 178 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics and Structure of Solids written by Robert Sague Carter and published by . This book was released on 1969 with total page 590 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics and Structure of Solids written by and published by . This book was released on 1969 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics and Structure of Solids written by R. S. Carter and published by . This book was released on 2005 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is based on material presented at the Second Materials Research Symposium of the National Bureau of Standards, held October 16-19, 1967. It provides a review of the application of spectroscopic and diffraction techniques to the study of the structure and dynamics of molecular solids. Invited papers on the theory and practice of the major experimental methods, including neutron and x-ray diffraction, neutron inelastic scattering, infrared and Raman spectroscopy and nuclear magnetic resonance, serve as a background for the more detailed presentation and discussion of results which follows. The topics covered in a series of invited and contributed papers include the lattice dynamics of molecular crystals, the spectroscopy and crystal structure of organic and inorganic solids and the dynamics of polymers.
Download or read book Molecular Dynamics and Structure of Solids written by and published by . This book was released on 1969 with total page 571 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
Download or read book Defects and Disorder in Crystalline and Amorphous Solids written by Richard Catlow and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 511 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of defects and disorder in solids remains a central topic in solid state science. Developments in the field continue to be promoted by new experimental and theoretical techniques, while further impetus for the study of disorder in solids is provided by the growing range of applications of solid state materials in which disorder at the atomic level plays a crucial rOle. In this book we attempt to present a survey of fundamental and applied aspects of the field. We consider the basic aspects of defective crystalline and amorphous solids. We discuss recent studies of structural, electronic, transport, thermodynamic and spectroscopic properties of such materials. Experimental and theoretical methodologies are reviewed, and detailed consideration is given to materials such as fast ion conductors and amorphous semiconductors that are of importance in an applied context. Any survey of this large field is necessarily selective. We have chosen to emphasise insulating (especially oxidic) and semi-conducting materials. But many of the approaches and techniques we describe apply generally across the entire field of solid state science. This volume is based on a NATO ASI held at the Residencia Santa Teresa de Jesus, Madrid in September 1991. The Editor is grateful to the NATO Scientific Affairs Division for their sponsorship of this School. Thanks are also due to all who participated in and lectured at the school, but especially to the organising committee of A. V. Chadwick, G. N. Greaves, M. Grigorkiewicz, J. H. Harding and S. Kalbitzer. C. R. A.
Download or read book Physics of Radiation Effects in Crystals written by R.A. Johnson and published by Elsevier. This book was released on 2012-12-02 with total page 736 pages. Available in PDF, EPUB and Kindle. Book excerpt: ``Physics of Radiation Effects in Crystals'' is presented in two parts. The first part covers the general background and theory of radiation effects in crystals, including the theory describing the generation of crystal lattice defects by radiation, the kinetic approach to the study of the disposition of these defects and the effects of the diffusion of these defects on alloy compositions and phases. Specific problems of current interest are treated in the second part and include anisotropic dimensional changes in x-uranium, zirconium and graphite, acceleration of thermal creep in reactor materials, and radiation damage of semiconductors and superconductors.
Download or read book Positron Spectroscopy of Solids written by Società italiana di fisica and published by IOS Press. This book was released on 1995 with total page 807 pages. Available in PDF, EPUB and Kindle. Book excerpt: The lifetime of a positron inside a solid is normally less than a fraction of nanosecond. This is a very short time on a human scale, but is long enough to enable the positron to visit an extended region of the material, and to sense the atomic and electronic structure of the environment. Thus, we can inject a positron in a sample to draw from it some signal giving us information on the microscopic properties of the material. This idea has been successfully developed in a number of positron-based techniques of physical analysis, with resolution in energy, momentum, or position. The complex of these techniques is what we call now positron spectroscopy of solids. The field of application of the positron spectroscopy extends from advanced problems of solid-state physics to industrial applications in the area of characterization of high-tech materials. This volume focuses the attention on the physics that can be learned from positron-based methods, but also frames those methods in a wider context including other experimental approaches. It can be considered as a textbook on positron spectroscopy of solids, the sort of book that the newcomer takes for his approach to this field, but also as a useful research tool for the expert.
Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by Springer. This book was released on 2015-04-22 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.
Download or read book Molecular Dynamics and Structure of Solids written by Robert Sague Carter and published by . This book was released on 1967 with total page 571 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book American Doctoral Dissertations written by and published by . This book was released on 1995 with total page 896 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computer Modelling of Fluids Polymers and Solids written by Richard Catlow and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Modelling techniques have developed very rapidly during the last decade, and interact with many contemporary scientific disciplines. One of the areas of greatest activity has concerned the modelling of condensed phases, including liquids solids and amorphous systems, where simulations have been used to provide insight into basic physical processes and in more recent years to make reliable predictions of the properties of the systems simulated. Indeed the predictive role of simulations is increasingly recognised both in academic and industrial contexts. Current active areas of application include topics as diverse as the viscosity of liquids, the conformation of proteins, the behaviour of hydrogen in metals, the diffusion of molecules in porous catalysts and the properties of micelles. This book, which is based on a NATO ASI held at the University of Bath, UK, from September 5th-17th, 1988, aims to give a general survey of this field, with detailed discussions both of methodologies and of applications. The earlier chapters of the book are devoted mainly to techniques and the later ones to recent simulation studies of fluids, polymers (including biological molecules) and solids. Special attention is paid to the role of interatomic potentials which are the fundamental physical input to simulations. In addition, developments in computer hardware are considered in depth, owing to the crucial role which such developments are playing in the expansion of the horizons of computer modelling studies.
Download or read book Theoretical Aspects and Computer Modeling of the Molecular Solid State written by Angelo Gavezzotti and published by John Wiley & Sons. This book was released on 1997-03-06 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: The theoretical aspects of crystal packing, the study of the nature and magnitude of the forces that hold molecules together in organic crystals, and of the most favourable arrangements of molecules in crystals are dealt with in this book. After an introductory chapter on the definition and relevance of symmetry in crystal packing, a chapter deals with the physical foundations of weak intermolecular forces and with their simulation by quantum chemical methods. Subsequently, the relationships between crystal structure and crystal thermodynamics are described using empirical intermolecular potentials to bridge the gap by computer modelling.
Download or read book Surface and Defects Excitations in Covalently Bonded Solids written by and published by . This book was released on 1991 with total page 5 pages. Available in PDF, EPUB and Kindle. Book excerpt: This bibliography lists the following reports: Optimized pseudopotentials, Ab-initio materials science and engineering using the molecular dynamics methods for total energy pseudopotential calculations, Oxygen complexes in Si, The enchanting properties of oxygen atoms in silicon, The electronic structure of oxygen in silicon as revealed by volume visualization of ab-initio calculations, Photonic bound states in periodic dielectric materials, Precise and efficient ab-initio molecular dynamics, Donor and acceptor modes in photonic band structures.
Download or read book Physico Chemical Phenomena in Thin Films and at Solid Surfaces written by and published by Elsevier. This book was released on 2007-06-07 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is devoted to the consideration of the different processes taking place in thin films and at surfaces. Since the most important physico-chemical phenomena in such media are accompanied by the rearrangement of an intra- and intermolecular coordinates and consequently a surrounding molecular ensemble, the theory of radiationless multi-vibrational transitions is used for its description. The second part of the book considers the numerous surface phenomena. And in the third part is described the preparation methods and characteristics of different types of thin films. Both experimental and theoretical descriptions are represented. Media rearrangement coupled with the reagent transformation largely determines the absolute value and temperature dependence of the rate constants and other characteristics of the considered processes. These effects are described at the atomic or molecular level based on the multi-phonon theory, starting from the first pioneering studies through to contemporary studies.A number of questions are included at the end of many chapters to further reinforce the material presented. · Unified approach to the description of numerous physico-chemical phenomena in different materials· Based on the pioneering research work of the authors· Explantion of a variety of experimental observations· Material is presented at two levels of complexity for specialists and non-specialists · Identifies existing and potential applications of the processes and phenomena · Includes questions at the end of some chapters to further reinforce the material discussed
Download or read book First Principles Quantum Molecular Dynamics Applied to Silicon Surface Reconstructions Fullerenes and Novel Carbon Solids written by Gary B. Adams and published by . This book was released on 1992 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt:
