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Author : Jessica L. McChesney
Publisher :
ISBN 13 :
Total Pages : 110 pages
Book Rating : 4.:/5 (89 download)
Download or read book Connecting Electronic Structure with Inter-atomic Potentials written by Jessica L. McChesney and published by . This book was released on 2004 with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Ian McC. Torrens
Publisher : Academic Press
ISBN 13 :
Total Pages : 272 pages
Book Rating : 4.3/5 (91 download)
Download or read book Interatomic Potentials written by Ian McC. Torrens and published by Academic Press. This book was released on 1972 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Interatomic Potentials provides information pertinent to the fundamental aspects of the interaction between atoms. This book discusses the theory of interatomic forces or potentials, which deals with the complicated problem of many-body interactions. Organized into 10 chapters, this book begins with an overview of the physical principles behind a range of atomic interactions and show how they can be applied to some atomic problems. This text then examines some of the theories of the atom that employ various approximate methods to simplify the many-body problem and estimate it potential energy. Other chapters consider the application of computer techniques to atomic problems. This book discusses as well the general principles and the particular types of pair interactions based on the pseudopotential method. The final chapter deals with some applications of interatomic potentials. This book is a valuable resource for graduate students, research workers, and teachers. Atomic and solid state physicists will also find this book useful.
Author : John A. Moriarty
Publisher : Oxford University Press
ISBN 13 : 0192555359
Total Pages : 593 pages
Book Rating : 4.1/5 (925 download)
Download or read book Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys written by John A. Moriarty and published by Oxford University Press. This book was released on 2023-08-15 with total page 593 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Valim Levitin
Publisher : John Wiley & Sons
ISBN 13 : 3527335072
Total Pages : 323 pages
Book Rating : 4.5/5 (273 download)
Download or read book Interatomic Bonding in Solids written by Valim Levitin and published by John Wiley & Sons. This book was released on 2014-02-17 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: The connection between the quantum behavior of the structure elements of a substance and the parameters that determine the macroscopic behavior of materials has a major influence on the properties exhibited by different solids. Although quantum engineering and theory should complement each other, this is not always the case. This book aims to demonstrate how the properties of materials can be derived and predicted from the features of their structural elements, generally electrons. In a sense, electronic structure forms the glue holding solids together and it is central to determining structural, mechanical, chemical, electrical, magnetic, and vibrational properties. The main part of the book is devoted to an overview of the fundamentals of density functional theory and its applications to computational solid-state physics and chemistry. The author shows the technique for construction of models and the computer simulation methods in detail. He considers fundamentals of physical and chemical interatomic bonding in solids and analyzes the predicted theoretical outcome in comparison with experimental data. He applies first-principle simulation methods to predict the properties of transition metals, semiconductors, oxides, solid solutions, and molecular and ionic crystals. Uniquely, he presents novel theories of creep and fatigue that help to anticipate, and prevent, possibly fatal material failures. As a result, readers gain the knowledge and tools to simulate material properties and design materials with desired characteristics. Due to the interdisciplinary nature of the book, it is suitable for a variety of markets from students to engineers and researchers.
Author :
Publisher : Elsevier
ISBN 13 : 0080540473
Total Pages : 805 pages
Book Rating : 4.0/5 (85 download)
Download or read book Relativistic Electronic Structure Theory written by and published by Elsevier. This book was released on 2004-03-05 with total page 805 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory- Many leaders from the field of theoretical chemistry have contributed to the TCC series- Will no doubt become a standard text for scientists in this field.
Author : Dionysios Sema
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (135 download)
Download or read book Predicting Material Properties with Machine Learned Interatomic Potentials written by Dionysios Sema and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Machine learning interatomic potentials (ML-IPs) have emerged as a promising approach for bridging the gap between quantum electronic structure calculations (QM) and large scale classical molecular modeling simulations and have shifted the development of these many-body force fields to become predominantly data-driven. Although these machine learning methods have been successfully used as specialized models for specific tasks, their performance and accuracy are often assessed by simple metrics during the training phase, while there has been little attention devoted to how data efficient and transferable these methods are in unexplored conditions. Here, we aim to investigate how well state-of-the-art machine learning interatomic potentials generalize beyond their intended systems and tasks. We focus on the Spectral Neighbor Analysis Potential (SNAP) and Message-Passing Graph Neural Networks (GNNs), compare their accuracy and data efficiency and examine their stability during long time integration of classical molecular dynamics. We extract thermodynamic properties connected to chemical reaction dynamics, kinetics and transition barriers of physical processes that are not in the learned phase space. We find that GNNs outperform SNAP as more robust ML-IPs and connect this to the importance of including out-of-domain applications as an extensive set of benchmarks for assessing the effective performance of machine learning architectures. Finally, we discuss the necessity of incorporating an active learning framework as a method to generate robust machine learning reactive potentials.
Author : Walter A. Harrison
Publisher : Courier Corporation
ISBN 13 : 0486141780
Total Pages : 610 pages
Book Rating : 4.4/5 (861 download)
Download or read book Electronic Structure and the Properties of Solids written by Walter A. Harrison and published by Courier Corporation. This book was released on 2012-03-08 with total page 610 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds; also explains how to calculate dielectric, conducting, bonding properties.
Author : Oscar Knefler Rice
Publisher :
ISBN 13 :
Total Pages : 542 pages
Book Rating : 4.3/5 (91 download)
Download or read book Electronic Structure and Chemical Binding written by Oscar Knefler Rice and published by . This book was released on 1940 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Walter Steurer
Publisher : Oxford University Press
ISBN 13 : 0198714556
Total Pages : 583 pages
Book Rating : 4.1/5 (987 download)
Download or read book Intermetallics written by Walter Steurer and published by Oxford University Press. This book was released on 2016 with total page 583 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fascinating world of intermetallics is largely unexplored. There are many exciting physical properties and important technological applications of intermetallics, from magnetism to superconductivity. The main focus of this book is on the statistics, topology and geometry of crystal structures and structure types of intermetallic phases. The underlying physics, in particular chemical bonding, is discussed whenever it helps understand the stability of structures and the origin of their physical properties. The authors' approach, based on the statistical analysis of more than twenty thousand intermetallic compounds in the data base Pearson's Crystal Data, uncovers important structural relationships and illustrates the relative simplicity of most of the general structural building principles. It also shows that a large variety of actual structures can be related to a rather small number of aristotypes. The text aims to be readable and beneficial in one way or another to everyone interested in intermetallic phases, from graduate students to experts in solid state chemistry and physics, and materials science. For that purpose it avoids the use of enigmatic abstract terminology for the classification of structures. Instead, it focuses on the statistical analysis of crystal structures and structure types in order to draw together a larger overview of intermetallics, and indicate the gaps in it - areas still to be explored, and potential sources of worthwhile research. The text should be read as a reference guide to the incredibly rich world of intermetallic phases.
Author : Steven M. Arnold and Terry T. Wong, Editors
Publisher : ASM International
ISBN 13 : 1615038434
Total Pages : 206 pages
Book Rating : 4.6/5 (15 download)
Download or read book Models, Databases and Simulation Tools Needed for Realization of Integrated Computational Mat. Eng. (ICME 2010) written by Steven M. Arnold and Terry T. Wong, Editors and published by ASM International. This book was released on 2011 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Frank Abdi
Publisher : CRC Press
ISBN 13 : 1315341247
Total Pages : 292 pages
Book Rating : 4.3/5 (153 download)
Download or read book Characterization of Nanocomposites written by Frank Abdi and published by CRC Press. This book was released on 2017-03-31 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: These days, advanced multiscale hybrid materials are being produced in the industry, studied by universities, and used in several applications. Unlike for macromaterials, it is difficult to obtain the physical, mechanical, electrical, and thermal properties of nanomaterials because of the scale. Designers, however, must have knowledge of these properties to perform any finite element analysis or durability and damage tolerance analysis. This is the book that brings this knowledge within easy reach. What makes the book unique is the fact that its approach that combines multiscale multiphysics and statistical analysis with multiscale progressive failure analysis. The combination gives a very powerful tool for minimizing tests, improving accuracy, and understanding the effect of the statistical nature of materials, in addition to the mechanics of advanced multiscale materials, all the way to failure. The book focuses on obtaining valid mechanical properties of nanocomposite materials by accurate prediction and observed physical tests, as well as by evaluation of test anomalies of advanced multiscale nanocomposites containing nanoparticles of different shapes, such as chopped fiber, spherical, and platelet, in polymeric, ceramic, and metallic materials. The prediction capability covers delamination, fracture toughness, impact resistance, conductivity, and fire resistance of nanocomposites. The methodology employs a high-fidelity procedure backed with comparison of predictions with test data for various types of static, fatigue, dynamic, and crack growth problems. Using the proposed approach, a good correlation between the simulation and experimental data is established.
Author : Punit Boolchand
Publisher : World Scientific
ISBN 13 : 9812813616
Total Pages : 896 pages
Book Rating : 4.8/5 (128 download)
Download or read book Insulating and Semiconducting Glasses written by Punit Boolchand and published by World Scientific. This book was released on 2000 with total page 896 pages. Available in PDF, EPUB and Kindle. Book excerpt: A review of principle topical issues on the basic science of glasses and amorphous thin-films. It also includes select applications of these materials in current and evolving technologies, including optical recording, imaging, solar cells, battery technology and field-emission displays. The glass systems of interest include oxides, chalcogenides and chalcohalides of the group III, IV and V elements, as well as amorphous thin-films of the group IV elements. Glass formation in covalent melts can be understood in terms of new ideas based on constraint counting algorithms which have led to the fragile-strong classification and to the concept of rigidity transition. Vibrational excitations and characterization of the atomic scale structure at various length scales are addressed by an array of experimental probes, including X-ray and neutron scattering, Brillouin scattering, Raman scattering and infrared reflectance, solid state nuclear magnetic resonance, nuclear quadrupole resonance and Mossbauer spectroscopy. Chapters are also devoted to the physics of electronic transport in amorphous materials, to the physics of tunnelling states in crystalline and amorphous solids, and the physics of light-induced effects in glasses. In addition, a chapter is devoted to the rapidly-evolving field of numerical simulations of disordered systems by computer modelling. Each of these topics is discussed by experts who have made contributions to the field.
Author : Richard LeSar
Publisher : Cambridge University Press
ISBN 13 : 1107328144
Total Pages : 429 pages
Book Rating : 4.1/5 (73 download)
Download or read book Introduction to Computational Materials Science written by Richard LeSar and published by Cambridge University Press. This book was released on 2013-03-28 with total page 429 pages. Available in PDF, EPUB and Kindle. Book excerpt: Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
Author : Koichi Ohno
Publisher : Royal Society of Chemistry
ISBN 13 : 1839167750
Total Pages : 255 pages
Book Rating : 4.8/5 (391 download)
Download or read book Exploration on Quantum Chemical Potential Energy Surfaces written by Koichi Ohno and published by Royal Society of Chemistry. This book was released on 2022-12-12 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave. Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.
Author : E. M. Savitskii
Publisher : Springer Science & Business Media
ISBN 13 : 1468415727
Total Pages : 296 pages
Book Rating : 4.4/5 (684 download)
Download or read book Physical Metallurgy of Refractory Metals and Alloys written by E. M. Savitskii and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: The principal reasons which induced the authors to write this book and the features of the book are set forth in the preface to the Russian edition. That section of the science of metals which in Russian is called "metallovedenie" or the "physical chemistry of metals" is generally referred to in scientific and technical literature published in the English language by the term "physical metallurgy." These concepts are much broader than the term" metallography," used in the scientific and technical literature of various countries, and applied solely to research on the interrelationships of the structure and proper ties of metals and alloys. Each science must have its own subject and its own method of research. Certainly, all specialists will agree that metals and alloys, including their solid solutions, mechanical mix tures, and metallic compounds, form the subject of "physical metallurgy" or "physical chemis try of metals." The aim of this science. is to produce a theory and to elucidate the experimental relationships which ought finally to make it possible to calculate quantitatively alloys Of given properties for any working conditions and parameters.
Author : Jia Fu
Publisher : BoD – Books on Demand
ISBN 13 : 1838802010
Total Pages : 180 pages
Book Rating : 4.8/5 (388 download)
Download or read book Atomistic Simulation of Anistropic Crystal Structures at Nanoscale written by Jia Fu and published by BoD – Books on Demand. This book was released on 2019-05-10 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.
Author : Georg J. Schmitz
Publisher : John Wiley & Sons
ISBN 13 : 3527339027
Total Pages : 628 pages
Book Rating : 4.5/5 (273 download)
Download or read book Handbook of Software Solutions for ICME written by Georg J. Schmitz and published by John Wiley & Sons. This book was released on 2016-12-19 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: As one of the results of an ambitious project, this handbook provides a well-structured directory of globally available software tools in the area of Integrated Computational Materials Engineering (ICME). The compilation covers models, software tools, and numerical methods allowing describing electronic, atomistic, and mesoscopic phenomena, which in their combination determine the microstructure and the properties of materials. It reaches out to simulations of component manufacture comprising primary shaping, forming, joining, coating, heat treatment, and machining processes. Models and tools addressing the in-service behavior like fatigue, corrosion, and eventually recycling complete the compilation. An introductory overview is provided for each of these different modelling areas highlighting the relevant phenomena and also discussing the current state for the different simulation approaches. A must-have for researchers, application engineers, and simulation software providers seeking a holistic overview about the current state of the art in a huge variety of modelling topics. This handbook equally serves as a reference manual for academic and commercial software developers and providers, for industrial users of simulation software, and for decision makers seeking to optimize their production by simulations. In view of its sound introductions into the different fields of materials physics, materials chemistry, materials engineering and materials processing it also serves as a tutorial for students in the emerging discipline of ICME, which requires a broad view on things and at least a basic education in adjacent fields.
