Computer Simulation Of Materials At Atomic Level

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Computer Simulation Of Materials At Atomic Level

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Author : P鈋ter·De鈇k
language : en
Publisher: John Wiley & Sons
Release Date : 2000

Computer Simulation Of Materials At Atomic Level written by P鈋ter·De鈇k and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Computers categories.

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.

Defects And Impurities In Silicon Materials

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Author : Yutaka Yoshida
language : en
Publisher: Springer
Release Date : 2016-03-30

Defects And Impurities In Silicon Materials written by Yutaka Yoshida and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-30 with Technology & Engineering categories.

This book emphasizes the importance of the fascinating atomistic insights into the defects and the impurities as well as the dynamic behaviors in silicon materials, which have become more directly accessible over the past 20 years. Such progress has been made possible by newly developed experimental methods, first principle theories, and computer simulation techniques. The book is aimed at young researchers, scientists, and technicians in related industries. The main purposes are to provide readers with 1) the basic physics behind defects in silicon materials, 2) the atomistic modeling as well as the characterization techniques related to defects and impurities in silicon materials, and 3) an overview of the wide range of the research fields involved.

Computer Simulation Of Porous Materials

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Author : Kim E. Jelfs
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-09-08

Computer Simulation Of Porous Materials written by Kim E. Jelfs and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-08 with Computers categories.

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.

Atomic Scale Modeling Of Nanosystems And Nanostructured Materials

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Author : Carlo Massobrio
language : en
Publisher: Springer
Release Date : 2010-01-19

Atomic Scale Modeling Of Nanosystems And Nanostructured Materials written by Carlo Massobrio and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-01-19 with Technology & Engineering categories.

Understanding the structural organization of materials at the atomic scale is a lo- standing challenge of condensed matter physics and chemistry. By reducing the size of synthesized systems down to the nanometer, or by constructing them as collection of nanoscale size constitutive units, researchers are faced with the task of going beyond models and interpretations based on bulk behavior. Among the wealth of new materials having in common a “nanoscale” ngerprint, one can encounter systems intrinsically extending to a few nanometers (clusters of various compo- tions), systems featuring at least one spatial dimension not repeated periodically in space and assemblies of nanoscale grains forming extended compounds. For all these cases, there is a compelling need of an atomic-scale information combining knowledge of the topology of the system and of its bonding behavior, based on the electronic structure and its interplay with the atomic con gurations. Recent dev- opments in computer architectures and progresses in available computational power have made possible the practical realization of a paradygma that appeared totally unrealistic at the outset of computer simulations in materials science. This consists inbeing able to parallel (at least inprinciple) any experimental effort by asimulation counterpart, this occurring at the scale most appropriate to complement and enrich the experiment.

Friction At The Atomic Level

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Author : Motohisa Hirano
language : en
Publisher: John Wiley & Sons
Release Date : 2018-02-27

Friction At The Atomic Level written by Motohisa Hirano and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-02-27 with Technology & Engineering categories.

Written by one of the most distinguished scientists and a pioneer in this field, this monograph represents a stand-alone, concise guide to friction at the atomic level. It brings together hitherto widely-scattered information in one single source, and is the first to explain the nature of friction in terms of atomistic mechanisms. In addition to his detailed description on modeling and simulation, the author stresses experimental approaches like AFM (Atomic Force Microscope) techniques for verification of theory. In this respect the book will benefit the whole nanotribology community, from graduate students who want to get the basics right up to researchers specializing in mechanical engineering, materials science, physics and chemistry.

Polymer Composites From Computational To Experimental Aspects

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Author : Sushanta K. Sethi
language : en
Publisher: Springer Nature
Release Date : 2024-04-29

Polymer Composites From Computational To Experimental Aspects written by Sushanta K. Sethi and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-04-29 with Technology & Engineering categories.

This book is intended to shed light on the computational modeling and experimental techniques that are used in the characterization of various polymer based composite materials. It covers mechanisms, salient features, formulations, important aspects, and case studies of polymer composite materials utilized for various applications. The latest research in this area as well as possible avenues of future research is also highlighted to encourage the researchers.

Molecular Dynamics Simulation Of Nanostructured Materials

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Author : Snehanshu Pal
language : en
Publisher: CRC Press
Release Date : 2020-05-15

Molecular Dynamics Simulation Of Nanostructured Materials written by Snehanshu Pal and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-05-15 with Mathematics categories.

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.

Applied Computational Materials Modeling

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Author : Guillermo Bozzolo
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-12-19

Applied Computational Materials Modeling written by Guillermo Bozzolo and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-12-19 with Technology & Engineering categories.

While it is tempting to label computational materials modeling as an emerging field of research, the truth is that both in nature and foundation, it is just as much an established field as the concepts and techniques that define it. It is the recent enormous growth in computing power and communications that has brought the activity to the forefi-ont, turning it into a possible com ponent of any modem materials research program. Together with its increased role and visibility, there is also a dynamic change in the way computational modeling is perceived in such a vast field as materials science with its wide range of length and time scales. As the pace of materials research accelerates and the need for often inaccessible information continues to grow, the de mands and expectations on existing modeling techniques have progressed that much faster. Primarily because there is no one technique that can provide all the answers at every length and time scale in materials science, excessive expectations of computational materials modeling should be avoided if pos sible. While it is apparent that computational modeling is the most efficient method for dealing with complex systems, it should not be seen as an alter native to traditional experimentation. Instead there is another option, which is perhaps the one that is most likely to become the defining characteristic of computational materials modeling.

Numerical Simulation In Molecular Dynamics

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Author : Michael Griebel
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-08-16

Numerical Simulation In Molecular Dynamics written by Michael Griebel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-08-16 with Science categories.

This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.

Dynamics Of Systems On The Nanoscale

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Author : Ilia A. Solov'yov
language : en
Publisher: Springer Nature
Release Date : 2022-06-03

Dynamics Of Systems On The Nanoscale written by Ilia A. Solov'yov and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-03 with Science categories.

This book presents the structure formation and dynamics of animate and inanimate matter on the nanometre scale. This is a new interdisciplinary field known as Meso-Bio-Nano (MBN) science that lies at the intersection of physics, chemistry, biology and material science. Special attention in the book is devoted to investigations of the structure, properties and dynamics of complex MBN systems by means of photonic, electronic, heavy particle and atomic collisions. This includes problems of fusion and fission, fragmentation, surfaces and interfaces, reactivity, nanoscale phase and morphological transitions, irradiation-driven transformations of complex molecular systems, collective electron excitations, radiation damage and biodamage, channeling phenomena and many more. Emphasis in the book is placed on the theoretical and computational physics research advances in these areas and related state-of-the-art experiments. Particular attention in the book is devoted to the utilization of advanced computational techniques and high-performance computing in studies of the dynamics of systems.