Download or read book Simulation Methods in Atomic scale Materials Physics written by Per Stoltze and published by . This book was released on 1997 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Atomistic Simulation Methods in Solid Mechanics written by Zhiping Xu and published by Academic Press. This book was released on 2018-07-01 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many exciting problems in mechanics are multiscale in nature. For example, the failure of materials involves breaking of chemical bonds at the atomic scale and crack spreading at larger scales. Mechanics of the cell as a material is defined by the cytoskeleton networks and membrane, as built up from proteins and lipids at the molecular level. To solve these problems, one must be equipped with techniques that are able to address the multiphysics nature at different space and time scales and successfully bridging them. Recently, rapid progresses in micro-, nanomechanics and mechanics of biological materials urges the development of theoretical models and numerical techniques within this scenario. The goal of this book is to bring a pedestrian introduction and in-depth discussion on the key ideas and challenges. In this book, we aim to present the developing field of atomistic simulation methods and their applications in solid mechanics, in a self-contained way. The first part (the algorithm) will cover basics in quantum, classical and statistical mechanics knowledge, also basic concepts and physics of solid mechanics. With this background, the algorithm of molecular dynamics and relative methods such as Monte-Carlo methods are introduced as well. The second part of the book focuses on a number of hot topics in the current mechanics community, from failure of materials, nanomechanics, to mechanics of biological materials. In the third part, extended discussion on novel methods for solving multiscale solid mechanics problems are introduced. Some of them are fresh and still under development at the time the manuscript is prepared and are believed by the authors to be the future direction in this field. The book addresses theoretical issues, and detailed numeric algorithms as well. The readers are assumed to have basic knowledge in engineering mechanics and college physics. Some experience with physical chemistry or solid-state physics will be helpful. Illustrative examples and problems are prepared after many chapters for self-study purposes.
Download or read book Theory and Simulation in Physics for Materials Applications written by Elena V. Levchenko and published by Springer Nature. This book was released on 2020-02-14 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.
Download or read book Computer Simulation of Materials at Atomic Level written by P鈋ter·De鈇k and published by John Wiley & Sons. This book was released on 2000 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Download or read book Atomic Simulation of Electrooptic and Magnetooptic Oxide Materials written by Hansjorg Donnerberg and published by Springer. This book was released on 2014-01-15 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews all the state-of-the-art simulation methods used to investigate the atomistic-scale properties of technologically important oxide materials. Previous and many recent results are carefully discussed.
Download or read book Calculations and Simulations of Low Dimensional Materials written by Ying Dai and published by John Wiley & Sons. This book was released on 2022-08-05 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: Calculations and Simulations of Low-Dimensional Materials A comprehensive guide to methods for calculating and simulating the properties of low-dimensional materials Two-dimensional materials are those, such as graphene and 2D oxides, whose thickness is so small as to approach the atomic scale. Potential applications for these materials exist in an enormous range of scientific and industrial fields. A previous era of low-dimensional materials focused on direct experimentation to demonstrate the properties, reactions, and potential applications of these materials; however, in recent years, calculation and simulation have been shown to have considerable predictive power, reducing the period between design and deployment of these potentially critical materials. Calculations and Simulations of Low-Dimensional Materials offers the first comprehensive survey of this exciting new approach to low-dimensional materials. It guides readers through the foundational physics and through a range of calculation and simulation methods, each with different predictive capacities. Mastery of these methods will enable readers to narrowly tailor the properties of particular materials towards real-world applications, providing confidence in the underlying mechanics and in the range of possible outcomes. Calculations and Simulations of Low-Dimensional Materials readers will also find: Broad coverage of material properties, including electronic, spin, magnetic, photonic, optical, electrochemical and transport properties Discussion of potential applications in areas such as electronics, spintronics, and valleytronics Examination of further potential applications regarding quantum Hall phase, photonics, optoelectronics, multiferroic, and photocatalysis Calculations and Simulations of Low-Dimensional Materials is a useful reference for materials scientists, electrochemists, inorganic chemists, physical chemists, photochemists, and the libraries that support these professions.
Download or read book Continuum Scale Simulation of Engineering Materials written by Dierk Raabe and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 885 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book fills a gap by presenting our current knowledge and understanding of continuum-based concepts behind computational methods used for microstructure and process simulation of engineering materials above the atomic scale. The volume provides an excellent overview on the different methods, comparing the different methods in terms of their respective particular weaknesses and advantages. This trains readers to identify appropriate approaches to the new challenges that emerge every day in this exciting domain. Divided into three main parts, the first is a basic overview covering fundamental key methods in the field of continuum scale materials simulation. The second one then goes on to look at applications of these methods to the prediction of microstructures, dealing with explicit simulation examples, while the third part discusses example applications in the field of process simulation. By presenting a spectrum of different computational approaches to materials, the book aims to initiate the development of corresponding virtual laboratories in the industry in which these methods are exploited. As such, it addresses graduates and undergraduates, lecturers, materials scientists and engineers, physicists, biologists, chemists, mathematicians, and mechanical engineers.
Download or read book In vitro Materials Design written by Roman Leitsmann and published by John Wiley & Sons. This book was released on 2015-05-07 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: An overview of the latest computational materials science methods on an atomic scale. The authors present the physical and mathematical background in sufficient detail for this highly current and important topic, but without unnecessary complications. They focus on approaches with industrial relevance, covering real-life applications taken from concrete projects that range from tribology modeling to performance optimization of integrated circuits. Following an introduction to the fundamentals, the book describes the most relevant approaches, covering such classical simulation methods as simple and reactive force field methods, as well as highly accurate quantum-mechanical methods ranging from density-functional theory to Hartree-Fock and beyond. A review of the increasingly important multiscale approaches rounds off this section. The last section demonstrates and illustrates the capabilities of the methods previously described using recent real-life examples of industrial applications. As a result, readers gain a heightened user awareness, since the authors clearly state the conditions of applicability for the respective modeling methods so as to avoid fatal mistakes.
Download or read book Atomistic Modeling of Materials Failure written by Markus J. Buehler and published by Springer Science & Business Media. This book was released on 2008-08-07 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.
Download or read book Theory and Simulation in Physics for Materials Applications written by and published by . This book was released on 2020 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.
Download or read book Computer Simulation in Materials Science written by M. Meyer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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).
Download or read book A Practical Introduction to the Simulation of Molecular Systems written by Martin J. Field and published by . This book was released on 2014-05-14 with total page 353 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
Download or read book Atomistic Simulation of Materials written by David J. Srolovitz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains proceedings of an international symposium on Atomistic th Simulation of Materials: Beyond Pair Potentials which was held in Chicago from the 25 th to 30 of September 1988, in conjunction with the ASM World Materials Congress. This symposium was financially supported by the Energy Conversion and Utilization Technology Program of the U. S Department of Energy and by the Air Force Office of Scientific Research. A total of fifty four talks were presented of which twenty one were invited. Atomistic simulations are now common in materials research. Such simulations are currently used to determine the structural and thermodynamic properties of crystalline solids, glasses and liquids. They are of particular importance in studies of crystal defects, interfaces and surfaces since their structures and behavior playa dominant role in most materials properties. The utility of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.
Download or read book Atomic Simulation of Electrooptic and Magnetooptic Oxide Materials written by Hansjörg Donnerberg and published by Springer. This book was released on 1998-12-11 with total page 207 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews all the state-of-the-art simulation methods used to investigate the atomistic-scale properties of technologically important oxide materials. Previous and many recent results are carefully discussed.
Download or read book Scanning Probe Microscopy written by Adam Foster and published by Springer Science & Business Media. This book was released on 2006-10-14 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Scanning Probe Microscopy provides a comprehensive source of information for researchers, teachers, and graduate students about the rapidly expanding field of scanning probe theory. Written in the style of a textbook, it explains from scratch the theory behind today’s simulation techniques and gives examples of theoretical concepts through state-of-the-art simulations, including the means to compare these results with experimental data. The book provides the first comprehensive framework for electron transport theory with its various degrees of approximations used in today’s research, thus allowing extensive insight into the physics of scanning probes. Experimentalists will appreciate how the instrument's operation is changed by materials properties; theorists will understand how simulations can be directly compared to experimental data.
Download or read book A Practical Introduction to the Simulation of Molecular Systems written by Martin J. Field and published by Cambridge University Press. This book was released on 2007-07-19 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
Download or read book Computer Simulation in Materials Science written by H.O. Kirchner and published by Springer. This book was released on 1996-01-31 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: For decades to come, the limits to computing power will not allow atomistic simulations of macroscopic specimens. Simulations can only be performed on various scales (nano, meso, micro and macro) using the input provided by simulations (or data) on the next smaller scale. The resulting hierarchy has been the focus of many seminars and lectures. Necessarily, special emphasis has been placed on mesoscopic simulations, bridging the gaps between nano (atomic) and micro space and time scales. The contributors to Computer Simulation in Materials Science consider both fundamental problems and applications. Papers on the evolution of morphological patterns in phase transformations and plastic deformation, irradiation effects, mass transport and mechanical properties of materials in general highlight what has already been achieved. It is concluded that computer simulations must be based on realistic and efficient models: the fundamental equations controlling the dynamical evolution of microstructures, stochastic field kinetic models, being a case in point. The mesoscopic approach has proved particularly effective in plastic deformation and work hardening. On the mesoscopic scale, the contributions made to the deformation of polycrystals and localized plastic flow show the importance of computing power in ongoing and future research.
