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Jincheng Du (editor) - Atomistic Simulations of Glasses – Fundamentals and Applications

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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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Table of Contents List of Tables Chapter 1 Chapter 4 Chapter 8 Chapter - photo 1
Table of Contents
List of Tables
  1. Chapter 1
  2. Chapter 4
  3. Chapter 8
  4. Chapter 9
  5. Chapter 10
  6. Chapter 12
List of Illustrations
  1. Chapter 1
  2. Chapter 2
  3. Chapter 3
  4. Chapter 4
  5. Chapter 5
  6. Chapter 6
  7. Chapter 7
  8. Chapter 8
  9. Chapter 9
  10. Chapter 10
  11. Chapter 11
  12. Chapter 12
  13. Chapter 13
  14. Chapter 14
  15. Chapter 15
Guide
Pages
Atomistic Simulations of Glasses
Fundamentals and Applications

Edited by

Jincheng Du
University of North Texas
Denton, TX, USA

Alastair N. Cormack
NYS College of Ceramics
Alfred University
Alfred, NY, USA

Copyright 2022 by the American Ceramics Society Inc All rights reserved A - photo 2

Copyright 2022 by the American Ceramics Society, Inc. All rights reserved.

A Joint Publication of the American Ceramics Society and John Wiley & Sons, Inc.

Published by John Wiley & Sons, Inc., Hoboken, New Jersey.
Published simultaneously in Canada.

All rights reserved. No part of this publication may be reproduced, stored in a retrieval system, or transmitted, in any form or by any means, electronic, mechanical, photocopying, recording or otherwise, except as permitted by law. Advice on how to obtain permission to reuse material from this title is available at http://www.wiley.com/go/permissions.

The right of Jincheng Du and Alastair N. Cormack to be identified as the authors of the editorial material in this work has been asserted in accordance with law.

Registered Office
John Wiley & Sons, Inc., 111 River Street, Hoboken, NJ 07030, USA

Editorial Office
John Wiley & Sons, Inc., 111 River Street, Hoboken, NJ 07030, USA

For details of our global editorial offices, customer services, and more information about Wiley products visit us at www.wiley.com.

Wiley also publishes its books in a variety of electronic formats and by printondemand. Some content that appears in standard print versions of this book may not be available in other formats.

Limit of Liability/Disclaimer of Warranty
In view of ongoing research, equipment modifications, changes in governmental regulations, and the constant flow of information relating to the use of experimental reagents, equipment, and devices, the reader is urged to review and evaluate the information provided in the package insert or instructions for each chemical, piece of equipment, reagent, or device for, among other things, any changes in the instructions or indication of usage and for added warnings and precautions. While the publisher and authors have used their best efforts in preparing this work, they make no representations or warranties with respect to the accuracy or completeness of the contents of this work and specifically disclaim all warranties, including without limitation any implied warranties of merchantability or fitness for a particular purpose. No warranty may be created or extended by sales representatives, written sales materials, or promotional statements for this work. The fact that an organization, website, or product is referred to in this work as a citation and/or potential source of further information does not mean that the publisher and authors endorse the information or services the organization, website, or product may provide or recommendations it may make. This work is sold with the understanding that the publisher is not engaged in rendering professional services. The advice and strategies contained herein may not be suitable for your situation. You should consult with a specialist where appropriate. Further, readers should be aware that websites listed in this work may have changed or disappeared between when this work was written and when it is read. Neither the publisher nor authors shall be liable for any loss of profit or any other commercial damages, including but not limited to special, incidental, consequential, or other damages.

Library of Congress CataloginginPublication Data

Names: Du, Jincheng, editor. | Cormack, Alastair, N. editor.
Title: Atomistic simulations of glasses : fundamentals and applications /
edited by Jincheng Du, University of North Texas, Denton, TX, USA,
Alastair N. Cormack, NYS College of Ceramics, Alfred University, Alfed,
NY, USA.
Description: First edition. | Hoboken, NJ, USA : WileyAmerican Ceramic
Society, 2022. | Published simultaneously in Canada. | Includes
bibliographical references.
Identifiers: LCCN 2022000615 (print) | LCCN 2022000616 (ebook) | ISBN
9781118939062 (cloth) | ISBN 9781118940235 (adobe pdf) | ISBN
9781118940242 (epub)
Subjects: LCSH: GlassAnalysisMathematics. | GlassMathematical models.
| Chemical structure. | MoleculesComputer simulation. | Molecular
dynamicsData processing.
Classification: LCC QD139.G5 A86 2022 (print) | LCC QD139.G5 (ebook) |
DDC 620.1/44dc23/eng20220301
LC record available at https://lccn.loc.gov/2022000615
LC ebook record available at https://lccn.loc.gov/2022000616

Cover Design: Wiley
Cover Images: Courtesy of T.S. Mahadevan and Jincheng Du

List of Contributors
  • Silvia Barbi
  • Department of Science and Methods for Engineering
  • University of Modena and Reggio Emilia
  • Italy
  • Mathieu Bauchy
  • Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab)
  • Civil and Environmental Engineering Department
  • University of California
  • Los Angeles, CA
  • USA
  • Jamieson K. Christie
  • Department of Materials
  • Loughborough University
  • Loughborough
  • UK
  • Alastair N. Cormack
  • Inamori School of Engineering
  • New York State College of Ceramics
  • Alfred University
  • Alfred, NY
  • USA
  • JeanMarc Delaye
  • Dpartement de recherche sur les technologies pour l'Enrichissement
  • le Dmantlement et les Dchets
  • Commissariat l'nergie atomique et aux nergies alternatives
  • Direction des Energies, Institut pour les Sciences et Technologies pour une Economie
  • Circulaire des Energies bas carbone
  • BagnolssurCze CEDEX
  • France
  • Lu Deng
  • Department of Materials Science and Engineering
  • University of North Texas
  • Denton, TX
  • USA
  • David A. Drabold
  • Department of Physics and Astronomy
  • Nanoscale and Quantum Phenomena Institute
  • Ohio University
  • Athens, OH
  • USA
  • Jincheng Du
  • Department of Materials Science and Engineering
  • University of North Texas
  • Denton, TX
  • USA
  • Lijie Guo
  • National Centre for International Research on Green Metal Mining
  • BGRIMM Technology Group
  • Beijing
  • China
  • Christian G. Hoover
  • School of Sustainable Engineering and the Built Environment
  • Civil Engineering Department
  • Arizona State University
  • Tempe, AZ
  • USA
  • Yushu Hu
  • Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab)
  • Civil and Environmental Engineering Department
  • University of California
  • Los Angeles, CA
  • USA
  • Shinji Kohara
  • Light/Quantum Beam Field
  • Research Center for Advanced Measurement and Characterization
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