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Author : K. Terakura,H. Akai
Publisher : Unknown
Page : 223 pages
File Size : 45,7 Mb
Release : 1993
Category : Electronic
ISBN : OCLC:807636236
Author : Kiyoyuki Terakura,Hisazumi Akai
Publisher : Springer Science & Business Media
Page : 229 pages
File Size : 53,6 Mb
Release : 2013-03-08
Category : Technology & Engineering
ISBN : 9783642849688
Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.
Author : John A. Moriarty
Publisher : Oxford University Press
Page : 593 pages
File Size : 54,8 Mb
Release : 2023-08-15
Category : Science
ISBN : 9780192555359
Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.
Author : Abhijit Mookerjee,D.D. Sarma
Publisher : CRC Press
Page : 384 pages
File Size : 43,8 Mb
Release : 2002-11-28
Category : Technology & Engineering
ISBN : 9781482288124
Understanding the electronic structure of solids is a basic part of theoretical investigation in physics. Application of investigative techniques requires the solid under investigation to be "periodic." However, this is not always the case. This volume addresses three classes of "non-periodic" solids currently undergoing the most study: alloys, sur
Author : N. Hannay
Publisher : Springer Science & Business Media
Page : 550 pages
File Size : 40,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781468426618
Author : De Huai Zeng
Publisher : Trans Tech Publications Ltd
Page : 846 pages
File Size : 44,9 Mb
Release : 2013-08-30
Category : Technology & Engineering
ISBN : 9783038261278
Collection of selected, peer reviewed papers from the 2013 World Congress on Industrial Materials Applications, Products and Technologies (WCIM 2013), April 1-2, 2013, Beijing, China. The 150 papers are grouped as follows: I. New and Advanced Materials; II. Material Processing Technology; III. Building Materials, Structures and Construction Technologies; IV. Environmental Engineering and Resources; V. Research and Development in the Field of Mechanical Engineering; VI. Automation, Mechatronics and Information Technology; VII. Product Design and Engineering Management.
Author : P. Gehlen
Publisher : Springer Science & Business Media
Page : 778 pages
File Size : 43,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781468419924
This book is the proceedings of the Sixth Battelle Colloquium on the Science of Materials. The Colloquium was devoted to a new field of materials science in which computers are used to conduct the experiments. Although the computer methods used have reached a high degree of sophistication, the underlying principles are relatively straightforward and well understood. The interatomic force laws - a vital input into these computations - however are less well understood. Interatomic Potentials and Simulation of Lattice Defects primarily discusses the validity of a variety of force laws - either from a theoretical point of view or through comparisons of experimental results and those obtained with computer simulation. The format used in previous Battelle Institute Colloquia is followed. The opening session was aimed at providing an overall view of the field of interatomic forces and defect calculations by major contributors. It was led by Dr. G. H. Vineyard, one of the pioneers in this field. The second day was devoted to research papers on theoretical and experimental aspects of interatomic forces. The remaining days were devoted to research papers on computer simulation of the four types of defects: point defects, line defects, surface defects, and volume defects.
Author : J. Hafner,F. Hulliger,W.B. Jensen,J.A. Majewski,K. Mathis,P. Villars,P. Vogl
Publisher : Elsevier
Page : 391 pages
File Size : 48,6 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483290768
- Up-to-date compilation of the experimental data on the structures of binary compounds by Villars and colleagues. - Coloured structure maps which order the compounds into their respective structural domains and present for the first time the local co-ordination polyhedra for the 150 most frequently occurring structure types, pedagogically very helpful and useful in the search for new materials with a required crystal structure. - Crystal co-ordination formulas: a flexible notation for the interpretation of solid-state structures by chemist Bill Jensen. - Recent important advances in understanding the quantum mechanical origin of structural stability presented in two clearly-written chapters by leading experts in the field: Hafner, Majewski and Vogl. ``The Structures of Binary Compounds'' presents not only the most up-to-date compilation of the experimental data on the structures of binary compounds, but also the recent important theoretical advances in understanding the quantum-mechanical origin of structural stability. In addition to this volume, a large wall chart displaying the structure maps for the AB, ABs and AB3 stoichiometries together with the corresponding co-ordination polyhedra, has been published.The first half of the book details the successful ordering of the known experimental data in two- or three-dimensional coloured structure maps, the 150 most frequently occurring structure types being characterized for the first time by their local co-ordination polyhedra. The second half of the book details the success of first-principle theoretical calculations within the Local Density Functional Approximation in predicting the correct ground state structures of binary semiconductors, insulators and metals. The book concludes with a chapter on the cohesion and structure of solids from the more localized tight-binding point of view.
Author : David J. Fisher
Publisher : Materials Research Forum LLC
Page : 112 pages
File Size : 50,7 Mb
Release : 2022-08-05
Category : Technology & Engineering
ISBN : 9781644902011
Using a computer-aided data mining approach and available experimental data bases, the author discusses the prediction of the structures and properties of intermetallic alloy compounds. The book references 252 original resources with their direct web links for in-depth reading. Keywords: Data-Mining, Intermetallic Compounds, Structure-Mapping, Clustering Methods, Free Energy, Energy Landscapes of Compounds, Stable Groupings of Atoms, Intermetallic Phases, Crystal Unit Cell Size, Platonic Solids, Symmetries, Stoichiometries, Stability Fields.
Author : R.P. Huebener
Publisher : Springer Science & Business Media
Page : 324 pages
File Size : 52,7 Mb
Release : 2013-03-14
Category : Technology & Engineering
ISBN : 9783662084465
This second edition has been brought up to date by the inclusion of an extensive new chapter on aspects relevant to high-temperature superconductors. The new edition provides researchers, engineers and other scientists with an introduction to the field and makes useful supplementary reading for graduate students in low-temperature physics.
Author : J. A. Alonso,N. H. March
Publisher : Academic Press
Page : 616 pages
File Size : 46,9 Mb
Release : 2012-12-02
Category : Technology & Engineering
ISBN : 9780080984490
This book is a broad review of the electronic structure of metals and alloys. It emphasises the way in which the behavior of electrons in these materials governs the thermodynamic and other properties of these conducting materials. The theoretical treatment proceeds from a wave mechanics approach to more sophisticated techniques for the description of the properties of metals and alloys.
Author : Patrice E.A. Turchi,A. Gonis
Publisher : Springer Science & Business Media
Page : 725 pages
File Size : 50,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461524762
The study of phase transformations in substitutional alloys, including order disorder phenomena and structural transformations, plays a crucial role in understanding the physical and mechanical properties of materials, and in designing alloys with desired technologically important characteristics. Indeed, most of the physical properties, including equilibrium properties, transport, magnetic, vibrational as well as mechanical properties of alloys are often controlled by and are highly sensitive to the existence of ordered compounds and to the occurrence of structural transformations. Correspondingly, the alloy designer facing the task of processing new high-performance materials with properties that meet specific industrial applications must answer the following question: What is the crystalline structure and the atomic configuration that an alloy may exhibit at given temperature and concentration? Usually the answer is sought in the phase-diagram of a relevant system that is often determined experimentally and does not provide insight to the underlying mechanisms driving phase stability. Because of the rather tedious and highly risky nature of developing new materials through conventional metallurgical techniques, a great deal of effort has been expended in devising methods for understanding the mechanisms contrOlling phase transformations at the microscopic level. These efforts have been bolstered through the development of fully ab initio, accurate theoretical models, coupled with the advent of new experimental methods and of powerful supercomputer capabilities.
Author : Mansoori G Ali
Publisher : World Scientific Publishing Company
Page : 360 pages
File Size : 42,7 Mb
Release : 2005-03-03
Category : Technology & Engineering
ISBN : 9789813102040
This invaluable book provides a pointed introduction to the fascinating subject of bottom-up nanotechnology with emphasis on the molecular-based study of condensed matter in small systems. Nanotechnology has its roots in the landmark lecture delivered by the famous Nobel Laureate physicist, Richard Feynman, on 29 December 1959 entitled “There's Plenty of Room at the Bottom.” By the mid-1980s, it had gained real momentum with the invention of scanning probe microscopes. Today, nanotechnology promises to have a revolutionary impact on the way things are designed and manufactured in the future.Principles of Nanotechnology is self-contained and unified in presentation. It may be used as a textbook by graduate students and even ambitious undergraduates in engineering, and the biological and physical sciences who already have some familiarity with quantum and statistical mechanics. It is also suitable for experts in related fields who require an overview of the fundamental topics in nanotechnology. The explanations in the book are detailed enough to capture the interest of the curious reader, and complete enough to provide the necessary background material needed to go further into the subject and explore the research literature. Due to the interdisciplinary nature of nanotechnology, a comprehensive glossary is included detailing abbreviations, chemical formulae, concepts, definitions, equations and theories.
Author : Jürgen Hafner
Publisher : Springer Science & Business Media
Page : 416 pages
File Size : 49,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642830587
The development of the modern theory of metals and alloys has coincided with great advances in quantum-mechanical many-body theory, in electronic structure calculations, in theories of lattice dynamics and of the configura tional thermodynamics of crystals, in liquid-state theory, and in the theory of phase transformations. For a long time all these different fields expanded quite independently, but now their overlap has become sufficiently large that they are beginning to form the basis of a comprehensive first-principles the ory of the cohesive, structural, and thermodynamical properties of metals and alloys in the crystalline as well as in the liquid state. Today, we can set out from the quantum-mechanical many-body Hamiltonian of the system of electrons and ions, and, following the path laid out by generations of the oreticians, we can progress far enough to calculate a pressure-temperature phase diagram of a metal or a composition-temperature phase diagram of a binary alloy by methods which are essentially rigorous and from first prin ciples. This book was written with the intention of confronting the materials scientist, the metallurgist, the physical chemist, but also the experimen tal and theoretical condensed-matter physicist, with this new and exciting possibility. Of course there are limitations to such a vast undertaking as this. The selection of the theories and techniques to be discussed, as well as the way in which they are presented, are necessarily biased by personal inclination and personal expertise.
Author : Stephan Glutsch
Publisher : Springer Science & Business Media
Page : 302 pages
File Size : 43,7 Mb
Release : 2013-04-17
Category : Science
ISBN : 9783662071502
The author develops the effective-mass theory of excitons in low-dimensional semiconductors and describes numerical methods for calculating the optical absorption including Coulomb interaction, geometry, and external fields. The theory is applied to Fano resonances in low-dimensional semiconductors and the Zener breakdown in superlattices. Comparing theoretical results with experiments, the book is essentially self-contained; it is a hands-on approach with detailed derivations, worked examples, illustrative figures, and computer programs. The book is clearly structured and will be valuable as an advanced-level self-study or course book for graduate students, lecturers, and researchers.