Download or read book Molecular Dynamics Amorphous Materials written by MASSOBRIO and published by . This book was released on 2022-02-28 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Dynamics for Amorphous Materials written by Carlo Massobrio and published by IOP ebooks. This book was released on 2023-01-31 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference text demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. A roadmap of correct and efficient use is also provided using clear examples. The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers. Key Features: Describes the structure of amorphous materials using molecular dynamics through research conducted by a single author over an extended period of time Demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances Provides a roadmap of correct and efficient use using clear examples Includes a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials Covers ideas, concepts and methodologies that are easily applicable to any system Provides a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers

Download or read book Analytical Molecular Dynamics of Amorphous Condensed Matter written by José Joaquim Costa Cruz Pinto and published by Springer Nature. This book was released on with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book The Structure of Amorphous Materials Using Molecular Dynamics written by Carlo Massobrio and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference text demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology.

Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by Springer. This book was released on 2015-04-22 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

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.

Download or read book Defects and Disorder in Crystalline and Amorphous Solids written by Richard Catlow and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 511 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of defects and disorder in solids remains a central topic in solid state science. Developments in the field continue to be promoted by new experimental and theoretical techniques, while further impetus for the study of disorder in solids is provided by the growing range of applications of solid state materials in which disorder at the atomic level plays a crucial rOle. In this book we attempt to present a survey of fundamental and applied aspects of the field. We consider the basic aspects of defective crystalline and amorphous solids. We discuss recent studies of structural, electronic, transport, thermodynamic and spectroscopic properties of such materials. Experimental and theoretical methodologies are reviewed, and detailed consideration is given to materials such as fast ion conductors and amorphous semiconductors that are of importance in an applied context. Any survey of this large field is necessarily selective. We have chosen to emphasise insulating (especially oxidic) and semi-conducting materials. But many of the approaches and techniques we describe apply generally across the entire field of solid state science. This volume is based on a NATO ASI held at the Residencia Santa Teresa de Jesus, Madrid in September 1991. The Editor is grateful to the NATO Scientific Affairs Division for their sponsorship of this School. Thanks are also due to all who participated in and lectured at the school, but especially to the organising committee of A. V. Chadwick, G. N. Greaves, M. Grigorkiewicz, J. H. Harding and S. Kalbitzer. C. R. A.

Download or read book Amorphous Insulators and Semiconductors written by M.F. Thorpe and published by Springer Science & Business Media. This book was released on 1997-01-31 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this NATO ASI has been to present an up-to-date overview of current areas of interest in amorphous materials. In order to limit the material to a manageable amount, the meeting was concerned exclusively with insulating and semiconducting materials. The lectures and seminars fill the gap between graduate courses and research seminars. The lecturers and seminar speakers were chosen as experts in their respective areas and the lectures and seminars that were given are presented in this volume. During the first week of the meeting. an emphasis was placed on introductory lectures, mainly associated with questions relating to the glass-formation and the structure of glasses. The second week focused more on research seminars. Each day of the meeting. about four posters were presented during the coffee breaks, and these formed an important focus for discussions. The posters are not reproduced in this volume as the editors wanted to have only larger contributions to make this volume more coherent. This volume is organized into four sections, starting with general considerations of the glass forming ability and techniques for the preparation of different kinds of glasses.

Download or read book Molecular Dynamics for Materials Modeling written by Snehanshu Pal and published by CRC Press. This book was released on 2024-03-27 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book focuses on the correlation of mechanical behavior with structural evaluation and the underlying mechanisms through molecular dynamics (MD) techniques using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It provides representative examples of deformation behavior studies carried out using MD simulations through the LAMMPS platform, which provide contributory research findings toward the field of material technology. It also gives a general idea about the architecture of the coding used in LAMMPS and basic information about the syntax. Features: Provides a fundamental understanding of molecular dynamics simulation through LAMMPS Includes training on how to write LAMMPS input file scripts Discusses basics of molecular dynamics and fundamentals of nanoscale deformation behavior Explores molecular statics and Monte Carlo simulation technique Reviews key syntax implemented during simulation runs in LAMMPS, along with their functions This book is focused on researchers and graduate students in materials science, metallurgy, and mechanical engineering.

Download or read book Molecular Dynamics Study of Crack Behavior in an Amorphous Material written by Oscar Rómulo Ochoa Reyes and published by . This book was released on 1985 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Structures and Electronic Properties of Amorphous Molybdenum germanium Alloys from Molecular Dynamics Simulations and the Tight binding Approximation written by Kejian Ding and published by . This book was released on 1986 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Glassy Materials And Disordered Solids An Introduction To Their Statistical Mechanics Revised Edition written by Binder Kurt and published by World Scientific Publishing Company. This book was released on 2011-01-31 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a pedagogical introduction to the physics of amorphous solids and related disordered condensed matter systems. Important concepts from statistical mechanics such as percolation, random walks, fractals and spin glasses are explained. Using these concepts, the common aspects of these systems are emphasized, and the current understanding of the glass transition and the structure of glasses are concisely reviewed. This second edition includes new material on emerging topics in the field of disordered systems such as gels, driven systems, dynamical heterogeneities, growing length scales etc. as well as an update of the literature in this rapidly developing field.

Download or read book Metallic Glass Based Nanocomposites written by Sumit Sharma and published by CRC Press. This book was released on 2019-09-23 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metallic Glass-Based Nanocomposites: Molecular Dynamics Study of Properties provides readers with an overview of the most commonly used tools for MD simulation of metallic glass composites and provides all the basic steps necessary for simulating any material on Materials Studio. After reading this book, readers will be able to model their own problems on this tool for predicting the properties of metallic glass composites. This book provides an introduction to metallic glasses with definitions and classifications, provides detailed explanations of various types of composites, reinforcements and matrices, and explores the basic mechanisms of reinforcement-MG interaction during mechanical loading. It explains various models for calculating the thermal conductivity of metallic glass composites and provides examples of molecular dynamics simulations. Aimed at students and researchers, this book caters to the needs of those working in the field of molecular dynamics (MD) simulation of metallic glass composites.

Download or read book Molecular Dynamics of Glass Forming Systems written by George Floudas and published by Springer Science & Business Media. This book was released on 2010-11-25 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pressure is one of the essential thermodynamic variables that, due to some former experimental difficulties, was long known as the “forgotten variable.” But this has changed over the last decade. This book includes the most essential first experiments from the 1960's and reviews the progress made in understanding glass formation with the application of pressure in the last ten years. The systems include amorphous polymers and glass-forming liquids, polypeptides and polymer blends. The thermodynamics of these systems, the relation of the structural relaxation to the chemical specificity, and their present and future potential applications are discussed in detail. The book provides (a) an overview of systems exhibiting glassy behavior in relation to their molecular structure and provides readers with the current state of knowledge on the liquid-to-glass transformation, (b) emphasizes the relation between thermodynamic state and dynamic response and (c) shows that the information on the pressure effects on dynamics can be employed in the design of materials for particular applications. It is meant to serve as an advanced introductory book for scientists and graduate students working or planning to work with dynamics. Several scientific papers dealing with the effects of pressure on dynamics have appeared in leading journals in the fields of physics in the last ten years. The book provides researchers and students new to the field with an overview of the knowledge that has been gained in a coherent and comprehensive way.

Download or read book Molecular Mechanisms in Materials written by Sidney Yip and published by MIT Press. This book was released on 2023-10-24 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: A student-oriented introduction to understanding mechanisms at the atomistic level controlling macroscopic materials phenomena through molecular dynamics simulations. Machine-learning-based computation in materials innovation, performance optimization, and sustainability offers exciting opportunities at the mesoscale research frontier. Molecular Mechanisms in Materials presents research findings and insights about material behavior at the molecular level and its impact on macroscopic properties. The book’s fifteen essays represent author Sidney Yip’s work in atomistic modeling and materials simulation over more than five decades. The phenomena are grouped into five basic types: fluctuations in simple fluids, crystal melting, plasticity and fracture, glassy relaxations, and amorphous rheology, all focused on molecular mechanisms in base materials. The organizing principle of Molecular Mechanisms in Materials is multiscale modeling and simulation, where conceptual models and simulation techniques are linked across the micro-to-macro length and time scales to control the outcome of specific materials processes. Each essay addresses a specific standalone topic of materials phenomena while also recognizing the larger context of materials science and technology. Individual case studies serve both as standalone essays and companion pieces to each other. Indeed, the global transformation of science and technology is well underway: in his epilogue, Yip discusses the potential of artificial intelligence and machine learning to enhance future materials for societal benefits in the face of global challenges such as climate change, energy sustainability, infrastructure renewal, and nuclear arms control.

Download or read book Order Within Disorder written by Rajendra Thapa and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Despite the long standing history of the research, production, and application of amorphous and glassy materials, generating good quality models still remains a challenge. The challenge arises from the inherent lack of the long range order, characteristic of crystals, in amorphous materials. Researchers have developed various techniques to create models of amorphous materials ranging from random Monte Carlo to classical molecular dynamics and from ab initio to the most recent machine-learned methods. In this dissertation, we apply force enhanced atomic refinement (FEAR) whereby experimental information from diffraction measurements are used jointly with ab initio density functional theory (DFT) based energy minimization to produce models of various amorphous materials that agree with diffraction data and are a suitable energy minimum of the chosen interatomic potential functions. By generating models of metal oxides and chalcogenides, we show that this method is broadly applicable to amorphous material if the experimental diffraction data is available. We used this to study the annealing induced changes in the structure of ZrO2-Ta2O5, a potential candidate for mirror coatings for the Laser Interferometer Gravitational-wave Observatory (LIGO) interferometer mirrors. We find that annealing increases the fraction of corner-shared metal-oxygen polyhedra in this material. Motivated by interest in carbonaceous materials, we studied the graphitization of carbon at temperatures near 3000 K. For the first time, we accurately simulate the process of graphitization and the mechanisms of layering. We have seen that individual layers of amorphous graphite are topologically disordered with some pentagon and heptagon carbon rings and have studied the effects of this disorder on charge density distribution, electronic density of states, and electronic conduction. The study of carbonaceous materials was extended to study the reactivity of carbon surfaces to different atmospheric gases. To gain a better insight into the structure of the carbon foams, we developed a foaming algorithm and studied the dependence of porosity, density, and pore radius on the fraction of different hybridization using machine-learned interatomic potentials.

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