Atomistic Simulation Of Materials

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Atomistic Simulation of Materials

Author : David J. Srolovitz
Publisher : Springer Science & Business Media
ISBN 13 : 1468457039
Total Pages : 454 pages
Book Rating : 4.4/5 (684 download)

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Book Synopsis Atomistic Simulation of Materials by : David J. Srolovitz

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.

Atomistic Modeling of Materials Failure

Author : Markus J. Buehler
Publisher : Springer Science & Business Media
ISBN 13 : 0387764267
Total Pages : 547 pages
Book Rating : 4.3/5 (877 download)

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Book Synopsis Atomistic Modeling of Materials Failure by : Markus J. Buehler

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.

Modeling Materials

Author : Ellad B. Tadmor
Publisher : Cambridge University Press
ISBN 13 : 1139500651
Total Pages : 789 pages
Book Rating : 4.1/5 (395 download)

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Book Synopsis Modeling Materials by : Ellad B. Tadmor

Download or read book Modeling Materials written by Ellad B. Tadmor and published by Cambridge University Press. This book was released on 2011-11-24 with total page 789 pages. Available in PDF, EPUB and Kindle. Book excerpt: Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.

Atomistic Computer Simulations

Author : Veronika Brázdová
Publisher : John Wiley & Sons
ISBN 13 : 3527671838
Total Pages : 291 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Atomistic Computer Simulations by : Veronika Brázdová

Download or read book Atomistic Computer Simulations written by Veronika Brázdová and published by John Wiley & Sons. This book was released on 2013-04-16 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters of the simulations are essential, as well as being able to assess whether the results are correct, find and correct errors, and extract the relevant information from the results. Finally, they will know which information needs to be included in their publications. This book includes checklists for planning projects, analyzing output files, and for troubleshooting, as well as pseudo keywords and case studies. The authors provide an accompanying blog for the book with worked examples, and additional material and references: http://www.atomisticsimulations.org/.

Atomistic Simulations of Glasses

Author : Jincheng Du
Publisher : John Wiley & Sons
ISBN 13 : 1118939069
Total Pages : 564 pages
Book Rating : 4.1/5 (189 download)

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Book Synopsis Atomistic Simulations of Glasses by : Jincheng Du

Download or read book Atomistic Simulations of Glasses written by Jincheng Du and published by John Wiley & Sons. This book was released on 2022-04-05 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: A complete reference to computer simulations of inorganic glass materials In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses In-depth examinations of glass surfaces and silicate glass-water interactions Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.

Molecular Dynamics Simulation of Nanostructured Materials

Author : Snehanshu Pal
Publisher : CRC Press
ISBN 13 : 0429672454
Total Pages : 334 pages
Book Rating : 4.4/5 (296 download)

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Book Synopsis Molecular Dynamics Simulation of Nanostructured Materials by : Snehanshu Pal

Download or read book Molecular Dynamics Simulation of Nanostructured Materials written by Snehanshu Pal and published by CRC Press. This book was released on 2020-04-28 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

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.

Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

Author : Jia Fu
Publisher : BoD – Books on Demand
ISBN 13 : 1838802010
Total Pages : 180 pages
Book Rating : 4.8/5 (388 download)

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Book Synopsis Atomistic Simulation of Anistropic Crystal Structures at Nanoscale by : Jia Fu

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.

Multiscale Materials Modeling for Nanomechanics

Author : Christopher R. Weinberger
Publisher : Springer
ISBN 13 : 3319334808
Total Pages : 547 pages
Book Rating : 4.3/5 (193 download)

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Book Synopsis Multiscale Materials Modeling for Nanomechanics by : Christopher R. Weinberger

Download or read book Multiscale Materials Modeling for Nanomechanics written by Christopher R. Weinberger and published by Springer. This book was released on 2016-08-30 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a unique combination of chapters that together provide a practical introduction to multiscale modeling applied to nanoscale materials mechanics. The goal of this book is to present a balanced treatment of both the theory of the methodology, as well as some practical aspects of conducting the simulations and models. The first half of the book covers some fundamental modeling and simulation techniques ranging from ab-inito methods to the continuum scale. Included in this set of methods are several different concurrent multiscale methods for bridging time and length scales applicable to mechanics at the nanoscale regime. The second half of the book presents a range of case studies from a varied selection of research groups focusing either on a the application of multiscale modeling to a specific nanomaterial, or novel analysis techniques aimed at exploring nanomechanics. Readers are also directed to helpful sites and other resources throughout the book where the simulation codes and methodologies discussed herein can be accessed. Emphasis on the practicality of the detailed techniques is especially felt in the latter half of the book, which is dedicated to specific examples to study nanomechanics and multiscale materials behavior. An instructive avenue for learning how to effectively apply these simulation tools to solve nanomechanics problems is to study previous endeavors. Therefore, each chapter is written by a unique team of experts who have used multiscale materials modeling to solve a practical nanomechanics problem. These chapters provide an extensive picture of the multiscale materials landscape from problem statement through the final results and outlook, providing readers with a roadmap for incorporating these techniques into their own research.

Molecular Simulation on Cement-Based Materials

Author : Dongshuai Hou
Publisher : Springer Nature
ISBN 13 : 9811387117
Total Pages : 197 pages
Book Rating : 4.8/5 (113 download)

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Book Synopsis Molecular Simulation on Cement-Based Materials by : Dongshuai Hou

Download or read book Molecular Simulation on Cement-Based Materials written by Dongshuai Hou and published by Springer Nature. This book was released on 2019-09-26 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.

Computer Simulation of Porous Materials

Author : Kim E. Jelfs
Publisher : Royal Society of Chemistry
ISBN 13 : 1788019008
Total Pages : 325 pages
Book Rating : 4.7/5 (88 download)

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Book Synopsis Computer Simulation of Porous Materials by : Kim E. Jelfs

Download or read book Computer Simulation of Porous Materials written by Kim E. Jelfs and published by Royal Society of Chemistry. This book was released on 2021-09-08 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to rationalise or predict a range of properties.

Molecular Modeling Techniques In Material Sciences

Author : Jörg-Rüdiger Hill
Publisher : CRC Press
ISBN 13 : 9780824724191
Total Pages : 328 pages
Book Rating : 4.7/5 (241 download)

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Book Synopsis Molecular Modeling Techniques In Material Sciences by : Jörg-Rüdiger Hill

Download or read book Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and published by CRC Press. This book was released on 2005-03-30 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.

The Art of Molecular Dynamics Simulation

Author : D. C. Rapaport
Publisher : Cambridge University Press
ISBN 13 : 9780521825689
Total Pages : 568 pages
Book Rating : 4.8/5 (256 download)

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Book Synopsis The Art of Molecular Dynamics Simulation by : D. C. Rapaport

Download or read book The Art of Molecular Dynamics Simulation written by D. C. Rapaport and published by Cambridge University Press. This book was released on 2004-04 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

Molecular Dynamics Simulation

Author : Giovanni Ciccotti
Publisher : MDPI
ISBN 13 : 3906980650
Total Pages : 627 pages
Book Rating : 4.9/5 (69 download)

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Book Synopsis Molecular Dynamics Simulation by : Giovanni Ciccotti

Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy

Encyclopedia of Glass Science, Technology, History, and Culture, 2 Volume Set

Author : Pascal Richet
Publisher : John Wiley & Sons
ISBN 13 : 1118799429
Total Pages : 1573 pages
Book Rating : 4.1/5 (187 download)

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Book Synopsis Encyclopedia of Glass Science, Technology, History, and Culture, 2 Volume Set by : Pascal Richet

Download or read book Encyclopedia of Glass Science, Technology, History, and Culture, 2 Volume Set written by Pascal Richet and published by John Wiley & Sons. This book was released on 2021-03-16 with total page 1573 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive and up-to-date encyclopedia to the fabrication, nature, properties, uses, and history of glass The Encyclopedia of Glass Science, Technology, History, and Culture has been designed to satisfy the needs and curiosity of a broad audience interested in the most varied aspects of material that is as old as the universe. As described in over 100 chapters and illustrated with 1100 figures, the practical importance of glass has increased over the ages since it was first man-made four millennia ago. The old-age glass vessels and window and stained glass now coexist with new high-tech products that include for example optical fibers, thin films, metallic, bioactive and hybrid organic-inorganic glasses, amorphous ices or all-solid-state batteries. In the form of scholarly introductions, the Encyclopedia chapters have been written by 151 noted experts working in 23 countries. They present at a consistent level and in a self-consistent manner these industrial, technological, scientific, historical and cultural aspects. Addressing the most recent fundamental advances in glass science and technology, as well as rapidly developing topics such as extra-terrestrial or biogenic glasses, this important guide: Begins with industrial glassmaking Turns to glass structure and to physical, transport and chemical properties Deals with interactions with light, inorganic glass families and organically related glasses Considers a variety of environmental and energy issues And concludes with a long section on the history of glass as a material from Prehistory to modern glass science The Encyclopedia of Glass Science, Technology, History, and Culture has been written not only for glass scientists and engineers in academia and industry, but also for material scientists as well as for art and industry historians. It represents a must-have, comprehensive guide to the myriad aspects this truly outstanding state of matter.

Molecular Dynamics Simulation

Author : Kun Zhou
Publisher : Academic Press
ISBN 13 : 0128166169
Total Pages : 375 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular Dynamics Simulation by : Kun Zhou

Download or read book Molecular Dynamics Simulation written by Kun Zhou and published by Academic Press. This book was released on 2022-02-10 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches. The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented. The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance. Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems

Atomistic Spin Dynamics

Author : Olle Eriksson
Publisher : Oxford University Press
ISBN 13 : 0198788665
Total Pages : 265 pages
Book Rating : 4.1/5 (987 download)

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Book Synopsis Atomistic Spin Dynamics by : Olle Eriksson

Download or read book Atomistic Spin Dynamics written by Olle Eriksson and published by Oxford University Press. This book was released on 2017 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to provide a theoretical foundation and an understanding of atomistic spin-dynamics (ASD), and to give examples of where the atomistic Landau-Lifshitz-Gilbert equation can and should be used. As argued in the text, a description of magnetism in an atomistic way is very natural and allows for an interpretation of experimental results in a clear and deep way. This description also allows for calculations, from first principles, of all parameters needed to perform the spin-dynamics simulations, without using experimental results as input to the simulations. As shown in the book, we are now at a very exciting situation, where it is possible to perform accurate and efficient atomistic simulations on a length- and time-scale which is balancing on the edge of what is experimentally possible. In this way, ASD simulations can both validate and be validated by state-of-the art experiments, and ASD simulations also have the possibility to act as a predictive tool that is able to explain the magnetization dynamics in experimentally inaccessible situations. The purpose of this book has been to communicate technically relevant concepts. An even larger motivation is to communicate an inspiration to magnetism and magnetization dynamics, and the emerging technological fields that one may foresee, e.g. in magnonics, solitonics and skyrmionics.