Atomistic Simulations of Glasses (eBook, PDF)

Fundamentals and Applications
Redaktion: Du, Jincheng; Cormack, Alastair N.

• Format: PDF

Produktbeschreibung

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.

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Produktdetails

• Verlag: John Wiley & Sons
• Seitenzahl: 560
• Erscheinungstermin: 28. März 2022
• Englisch
• ISBN-13: 9781118940235
• Artikelnr.: 63694415

Autorenporträt

Jincheng Du, PhD, is Professor of materials science and engineering at the University of North Texas. He is Chair of the TC27 Technical Committee on Atomistic Simulation with the International Commission of Glass and is the Editor of the Journal of the American Ceramic Society. Alastair N. Cormack, PhD, Professor at the New York State College of Ceramics at Alfred University. He is a leading authority in the field of computer modeling of materials, focusing on the atomic-scale physics and chemistry of ceramics and glass.

Inhaltsangabe

Preface

Part I Fundamentals of Atomistic Simulations

Chapter 1 Classical simulation methods

Abstract

1.1 Introduction

1.2 Simulation techniques

1.2.1 Molecular dynamics (MD)

1.2.1.1 Integrating the equations of motion

1.2.1.2 Thermostats and barostats

1.2.2 Monte Carlo (MC) eimulations

1.2.2.1 Kinetic Monte Carlo

1.2.2.2 Reverse Monte Carlo

1.3 The Born Model

1.3.1 Ewald summation

1.3.2 Potentials

1.3.2.1 Transferability of potential parameters: Self-consistent sets

1.3.2.2 Ion polarizability

1.3.2.3 Potential models for borates

1.3.2.4 Modelling reactivity: electron transfer

1.4 Calculation of Observables

1.4.1 Atomic structure

1.4.2 Hyperdynamics and peridynamics

1.5 Glass Formation

1.5.1 Bulk structures

1.5.2 Surfaces and fibers

1.6 Geometry optimization and property calculations

1.7 References

Chapter 2 Ab initio simulation of amorphous solids

Abstract

2.1 Introduction

2.1.1 Big picture

2.1.2 The limits of experiment

2.1.3 Synergy between experiment and modeling

2.1.4 History of simulations and the need for ab initio methods

2.1.5 The difference between ab initio and classical MD

2.1.6 Ingredients of DFT

2.1.7 What DFT can provide

2.1.8 The emerging solution for large systems and long times: Machine Learning

2.1.9 A practical aid: Databases

2.2 Methods to produce models

2.2.1 Simulation Paradigm: Melt Quench

2.2.2 Information Paradigm

2.2.3 Teaching chemistry to RMC: FEAR

2.2.4 Gap Sculpting

2.3 Analyzing the models

2.3.1 Structure

2.3.2 Electronic Structure

2.3.3 Vibrational Properties

2.4 Conclusion

2.5 Acknowledgements

2.6 References

Chapter 3 Reverse Monte Carlo simulations of non-crystalline solids

Abstract

3.1 Introduction -- why RMC is needed?

3.2 Reverse Monte Carlo modeling

3.2.1. Basic RMC algorithm

3.2.2. Information deficiency

3.2.3. Preparation of reference structures: hard sphere Monte Carlo

3.2.4. Other methods for preparing suitable structural models

3.3 Topological analyses

3.3.1. Ring statistics

3.3.2. Cavity analyses

3.3.3. Persistent homology analyses

3.4 Applications

3.4.1 Single component liquid and amorphous materials

3.4.1.1 l-Si and a-Si

3.4.1.2 l-P under high pressure and high temperature

3.4.2 Oxide glasses

3.4.2.1 SiO2 glass

3.4.2.2 R2O-SiO2 glasses (R=Na, K)

3.4.2.3 CaO-Al2O3 glass

3.4.3 Chalcogenide glasses

3.4.4 Metallic glasses

3.5 Summary

3.6 Acknowledgments

3.7 References

Chapter 4 Structure analysis and property calculations

abstract

4.1 Introduction

4.2 Structure Analysis

4.2.1 Salient features of glass structures

4.2.2 Classification of the range order.

4.3 Real Space Correlation functions.Spectroscopic properties: validating the structural models

4.3.1 X-ray and Neutron diffraction spectra

4.3.2 Vibrational spectra

4.3.3 NMR spectra

4.4 Transport properties

4.4.1 Diffusion coefficient and diffusion activation energy

4.4.2 Viscosity

4.4.3 Thermal condu

Rezensionen

Modeling and simulation are crucial for understanding structure-property relationships in glass-forming systems and for accelerating the design of next-generation glassy materials. Atomistic Simulations of Glasses is a comprehensive volume dedicated to the topic of atomic-scale modeling of glassy materials, with particular emphasis on silicate glasses of practical industrial interest. As such, this book fills a critical gap in the literature, offering an excellent introduction for newcomers to atomistic modeling, as well as a comprehensive and state-of-the-art reference for practitioners in the field.

Atomistic Simulations of Glasses, published by ACerS-Wiley, consists of 15 chapters written by experts from around the world. It is edited by two leading authorities in computational glass science: Jincheng Du (University of North Texas) and Alastair N. Cormack (Alfred University). The book itself is gorgeous, printed in full color on high-quality paper. It is designed in a reader-friendly format, including a comprehensive index, an extensive list of references at the end of each chapter, and a helpful table to decode every acronym used throughout the book. Each chapter is well written and has been carefully polished. The text also flows smoothly across chapters, which is sometimes a problem in edited volumes.

The first five chapters are devoted to fundamentals of atomistic modeling techniques for glassy systems, including classical simulation methods (Chapter 1), quantum mechanical techniques (Chapter 2), reverse Monte Carlo (Chapter 3), structural analysis methods (Chapter 4), and topological constraint theory (Chapter 5). Each of these chapters does a great job at providing both foundational knowledge and discussing the state-of-the-art in methods and tools. The chapter on topological constraint theory is especially interesting because this is a family of techniques developed specifically for glassy materials.

The latter 10 chapters of the book focus on application of these techniques for simulating various glass families of interest. These chapters cover a wide range of silicate, aluminosilicate, and borosilicate glasses, as well as phosphate, fluoride, and oxyfluoride systems. The coverage of transition metal and rare-earth-containing glasses is also a nice touch. There is a particular emphasis on bioactive glasses and glasses for nuclear waste immobilization. As a whole, the 10 application-focused chapters do an excellent job demonstrating the utility and versatility of atomistic simulation approaches for addressing problems of practical concern in the glass science and engineering community. These chapters also provide good perspective on specific needs for future developments in the field.

There are a few missing topics that would have been valuable to include in the book. While reactive force fields are mentioned briefly, an entire chapter devoted to the principles and applications of reactive force fields such as ReaxFF would have been a nice addition, especially because reactive force fields are becoming increasingly important in the glass science community. Also, given the importance of thermal history in governing the structure and properties of glasses, it would have been worthwhile to include a chapter on accessing long time scales, e.g., using kinetic Monte Carlo, meta-dynamics, or the activation-relaxation technique, all of which have been applied to noncrystalline systems in the literature and can enable simulations to access experimental time scales. It also would have been helpful to expand the chapter on reverse Monte Carlo to include other Monte Carlo techniques more broadly; for example, Metropolis Monte Carlo is a computationally efficient alternative to molecular dynamics for calculating glass structure and static properties. Finally, given the large amount of research activity in modeling of metallic glasses, a chapter on atomistic simulations of metallic glasses would be a nice addition.

Overall, Atomistic Simulations of Glasses is a very welcome addition to the literature and highly recommended for both students and professionals in the field of computational glass science.
--John C. Mauro is a Dorothy Pate Enright Professor in the Department of Materials Science and Engineering at The Pennsylvania State University