John Wiley & Sons Atomistic Simulations of Glasses Cover This book is the first introduction/reference to the computer simulation of glass materials, which a.. Product #: 978-1-118-93906-2 Regular price: $167.29 $167.29 Auf Lager

Atomistic Simulations of Glasses

Fundamentals and Applications

Du, Jincheng / Cormack, Alastair N. (Herausgeber)


1. Auflage April 2022
560 Seiten, Hardcover
Wiley & Sons Ltd

ISBN: 978-1-118-93906-2
John Wiley & Sons


This book is the first introduction/reference to the computer simulation of glass
materials, which are growing in their applications such as telephone technology, construction materials, aerospace materials and more.
Written by the leading experts and active practitioners from across the world, this book provides a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. After providing a concise overview of both classical and first principles simulation methods, the second part of the book focuses on practical examples of the application of atomistic simulations in the research of different glass systems: silica, silicate, aluminosilicate, borate, chalcogenide and halide glasses. Up-to-date information will be provided on simulations (both classical and ab initio methods) of these glass systems, and current challenges facing these systems will be discussed. Students and researchers in the fields of materials science, particularly glass science and ceramic engineering, inorganic solid state chemistry, computational materials and materials modeling will benefit from this important new book.

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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.


Part I Fundamentals of Atomistic Simulations

Chapter 1 Classical simulation methods


1.1 Introduction

1.2 Simulation techniques

1.2.1 Molecular dynamics (MD) Integrating the equations of motion Thermostats and barostats

1.2.2 Monte Carlo (MC) eimulations Kinetic Monte Carlo Reverse Monte Carlo

1.3 The Born Model

1.3.1 Ewald summation

1.3.2 Potentials Transferability of potential parameters: Self-consistent sets Ion polarizability Potential models for borates 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


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


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 l-Si and a-Si l-P under high pressure and high temperature

3.4.2 Oxide glasses SiO2 glass R2O-SiO2 glasses (R=Na, K) 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


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 conductivity

4.5 Mechanical Properties

4.5.1 Elastic constants

4.5.2 Stress-strain diagrams and fracture mechanism

4.6 Concluding remarks

4.7 References

Chapter 5 Topological constraint theory of glass: counting constraints by molecular dynamics simulations


5.1 Introduction

5.2 Background and topological constraint theory

5.2.1 Rigidity of mechanical networks

5.2.2 Application to atomic networks

5.2.3 Constraint enumeration under mean-field approximation

5.2.4 Polytope-based description of glass rigidity

5.2.5 Impact of temperature

5.2.6 Need for molecular dynamics simulations

5.3 Counting constraints from molecular dynamics simulations

5.3.1 Constraint enumeration based on the relative motion between atoms

5.3.2 Computation of the internal stress

5.3.3 Computation of the floppy modes

5.3.5 Dynamical matrix analysis

5.4 Conclusions

5.5 References

Part II Applications of Atomistic Simulations in Glass Research

Chapter 6 History of atomistic simulations of glasses


6.1 Introduction

6.2 Simulation techniques

6.2.1 Monte Carlo techniques

6.2.2 Molecular dynamics

6.3 Classical simulations: interatomic potentials

6.3.1 Potential models for silica Silica: quantum mechanical simulations

6.3.2 Modified silicates and aluminosilicates

6.3.3 Borate glasses Borates: quantum mechanical simulations

6.4 Simulation of surfaces

6.5 Computer science and engineering

6.6.1 Software

6.6.2 Hardware

6.6 References

Chapter 7 Silica and silicate glasses


7.1 Introduction

7.2 Atomistic simulations of silicate glasses: ingredients and critical aspects

7.3 Characterization and experimental validation of structural and dynamic features of simulated glasses

7.3.1 Structural characterizations

7.3.2 Dynamic properties of simulated glasses

7.3.3 Validation and experimental confirmation of structural and dynamic properties Diffraction methods Nuclear Magnetic Resonance Vibrational spectral characterization

7.4 MD simulations of silica glasses

7.5 MD simulations of alkali silicate and alkali earth silicate glasses

7.5.1 Local environments and distribution of alkali ions

7.5.2 The mixed alkali effect

7.6 MD simulations of aluminosilicate glasses

7.7 MD simulations of nanoporous silica and silicate glasses

7.8 AIMD simulations of silica and silicate glasses

7.9 Summary and Outlook



Chapter 8 Borosilicate and boroaluminosilicate glasses

8.1 Abstract

8.2 Introduction

8.3 Experimental determination and theoretical models of boron N4 values in borosilicate glass

8.3.1 Experimental results on boron coordination number

8.3.2 Theoretical models in predicting boron N4 value

8.4 ab initio versus classical MD simulations of borosilicate glasses

8.5 Empirical potentials for borate and borosilicate glasses

8.5.1 Recent development of rigid ion potentials for borosilicate glasses

8.5.2 Development of polarizable potentials for borate and borosilicate glasses

8.6 Evaluation of the potentials

8.7 Effects of cooling rate and system size on simulated borosilicate glass structures

8.8 Applications of MD simulations of borosilicate glasses

8.8.1 Borosilicate glass

8.8.2 Boroaluminosilicate glasses

8.8.3 Boron oxide-containing multi-component glass

8.9 Conclusions

8.10 Appendix: Available empirical potentials for boron-containing systems

8.10.1 Borosilicate and boroaluminosilicate potentials-Kieu et al and Deng&Du

8.10.2 Borosilicate potential- Wang et al

8.10.3 Borosilicate potential-Inoue et al

8.10.4 Boroaluminosilicate potential-Ha and Garofalini

8.10.5 Borosilicate and boron-containing oxide glass potential-Deng and Du

8.10.6 Borate, boroaluminate and borosilicate potential-Sundararaman et al

8.10.7 Borate and borosilicate polarizable potential-Yu et al

8.10 Acknowledgements

8.11 References

Chapter 9 Nuclear waste glasses

9.1 Preamble

9.2 Introduction to French nuclear glass

9.2.1 Chemical composition

9.2.2 About the long term behavior (irradiation, glass alteration, He accumulation)

9.2.3 What can atomistic simulations contribute?

9.3 Computational methodology

9.3.1 Review of existing classical potentials for borosilicate glasses

9.3.2 Preparation of a glass

9.3.3 Displacement cascade simulations

9.3.4 Short bibliography about simplified nuclear glass structure studies

9.4 Simulation of radiation effects in simplified nuclear glasses

9.4.1 Accumulation of displacement cascades and the thermal quench model

9.4.2 Preparation of disordered and depolymerized glasses

9.4.3 Origin of the hardness change under irradiation

9.4.4 Origin of the fracture toughness change under irradiation

9.5 Simulation of glass alteration by water

9.5.1 Contribution from ab initio calculations

9.5.2 Contribution from Monte Carlo simulations

9.6 Gas incorporation: radiation effects on He solubility

9.6.1 Solubility model

9.6.2 Interstitial sites in SiO2-B2O3-Na2O glasses

9.6.3 Discussion about He solubility in relation to the radiation effects

9.7 Conclusions

9.8 Acknowledgements

9.9 References

Chapter 10 Phosphate glasses


10.1 Introduction to phosphate glasses

10.1.1 Applications of phosphate glasses

10.1.2 Synthesis of phosphate glasses

10.1.3 The modified random network model applied to phosphate glasses

10.1.4 The tetrahedral phosphate glass network

10.1.5 Modifier cations in phosphate glasses

10.2 Modelling methods for phosphate glasses

10.2.1 Configurations of atomic coordinates

10.2.2 Molecular modelling versus reverse Monte Carlo modelling

10.2.3 Classical vs. ab initio molecular modelling

10.2.4 Evaluating the simulation of interatomic interactions

10.2.5 Evaluating models of glasses by comparison with experimental data

10.3 Modelling pure vitreous P2O5

10.3.1 Modelling of crystalline P2O5

10.3.2 Modelling of vitreous P2O5

10.3.3 Cluster models of vitreous P2O5

10.4 Modelling phosphate glasses with monovalent cations

10.4.1 Modelling lithium phosphate glasses

10.4.2 Modelling sodium phosphate glasses

10.4.3 Modelling phosphate glasses with other monovalent cations

10.4.4 Modelling phosphate glasses with monovalent cations and addition of halides

10.4.5 Cluster models of alkali phosphate glasses

10.5 Modelling phosphate glasses with divalent cations

10.5.1 Modelling zinc phosphate glasses

10.5.2 Modelling zinc phosphate glasses with additional cations

10.5.3 Modelling alkaline earth phosphate glasses

10.5.4 Modelling lead phosphate glasses

10.6 Modelling phosphate based glasses for biomaterials applications

10.6.1 Modelling Na2O-CaO-P2O5 glasses with 45 mol% P2O5

10.6.2 Modelling Na2O-CaO-P2O5 glasses with 50 mol% P2O5

10.6.3 Modelling Na2O-CaO-P2O5 glasses with additional cations

10.7 Modelling phosphate glasses with trivalent cations

10.7.1 Modelling iron phosphate glasses

10.7.2 Cluster models of iron phosphate glasses

10.7.3 Modelling trivalent rare earth phosphate glasses

10.7.4 Modelling aluminophosphate glasses

10.8 Modelling phosphate glasses with tetravalent and pentavalent cations

10.9 Modelling phosphate glasses with mixed network formers

10.9.1 Modelling borophosphate glasses

10.9.2 Modelling phosphosilicate glasses

10.10 Modelling bioglass 45S and related glasses

10.10.1 Modelling bioglass 45S and related glasses from the same system

10.10.2 Modelling bioglass 45S and related glasses with additional components

10.11 Summary

10.12 References

Chapter 11 Bioactive glasses


11.1 Introduction

11.2 Methodology

11.3 Development of interatomic potentials

11.4 Structure of 45S5 Bioglass

11.5 Inclusion of ions into bioactive glass and the effect on structure and bioactivity

11.6 Glass nanoparticles and surfaces

11.7 Discussion and future work


Chapter 12 Rare earth and transition metal containing glasses


12.1 Introduction

12.1.1 Transition metal and rare earth oxides in glasses: importance and potential applications

12.1.2 Effects of local structures and clustering behaviors of RE and TM ions on properties

12.1.3 Redox reaction and multioxidation states of TM and RE ions

12.1.4 Effect of composition on multioxidation states in glasses containing TM

12.1.5 The role of MD in investigating TM and RE containing glasses

12.2 Simulation methodologies

12.2.1 Interatomic potentials and glass simulations

12.2.2 Cation environment and clustering analysis

12.2.3 Diffusion and dynamic property calculations

12.2.4 Electronic structure calculations

12.3 Case studies of MD simulations of RE and TM containing glasses

12.3.1 Rare earth doped silicate and aluminophosphate glasses for optical applications Erbium doped silica and silicate glasses: from melt-quench to ion implantation Europium and praseodymium doped silicate glasses Cerium doped aluminophosphate glasses: atomic structure and charge trapping

12.3.2 Alkali vanadophosphate glasses as a mixed conductor General features of vanadophosphate glasses Sodium vanadophosphate glass Lithium vanadophosphate glass

12.3.3 Zirconia containing aluminosilicate and borosilicate glasses for nuclear waste disposal

12.4 Conclusions



Chapter 13 Halide and oxyhalide glasses


13.1 Introduction

13.2 General Structure Features of Fluoride and Oxyfluoride Glasses

13.2.1 Structure Features of Fluoride Glasses

13.2.2 Structure Features of Oxyfluoride Glasses

13.2.3 Phase Separation in Fluoride and Oxyfluoride Glasses

13.3 Structures and Properties of Fluoride Glasses from MD Simulations

13.3.1 General Structures from MD simulations

13.3.2 Cation Coordination and Structural Roles

13.3.3 Fluorine Environments

13.4 MD Simulations of Fluoroaluminosilicate Oxyfluoride Glasses

13.4.1 Oxide and Fluoride Glass Phase Separation Observed from MD Simulations

13.4.2 Oxide-Fluoride Interfacial Structure Features from MD simulations

13.4.3 Correlation of Structural Features between MD and Crystallization

13.5 ab initio MD simulations of oxyfluoride glasses

13.6 Conclusions



Chapter 14 Glass surface simulations


14.1 Introduction

14.2 Classical molecular dynamics surface simulations

14.2.1 amorphous silica surfaces

14.2.2 Multicomponent oxide glass surfaces Bioactive glasses

14.2.3 Wet glass surfaces Reactive potentials

14.3 First Principles Surface Simulations

14.3.1 Silica glass surfaces

14.3.2 Multicomponent glass surfaces

14.3.3 Wet glass surfaces

14.4 Summary



Chapter 15 Simulations of glass - water interactions


15.1 Introduction

15.1.1 Glass Dissolution Process and Experimental Characterizations

15.1.2 Types of Atomistic Simulation Methods for Studying Glass-Water Interactions

15.2 First-Principles Simulations of Glass-Water Interactions

15.2.1 Brief Introduction to Methods

15.2.2 Energy Barriers for Si-O-Si Bond Breakage

15.2.3 Reaction Mechanism for Si-O-Si Bond Breakage

15.2.4 Strained Si-O-Si linkages

15.2.5 Reaction Energies for Multicomponent Linkages

15.2.6 Effect of pH on Si-O-Si Hydrolysis Reactions

15.2.7 Nanoconfinement of water in porous materials

15.2.8 Oniom or QM/MM simulations

15.2.9 Areas for improvement/additional research

15.3 Classical Molecular Dynamics Simulations of water-glass interactions

15.3.1 Brief Introduction and History

15.3.2 Non-Reactive Potentials

15.3.3 Reactive Potentials

15.3.4 Silica Glass-Water Interactions

15.3.5 Silicate Glass - Water Interactions

15.3.6 Other glasses - water interactions

15.3.7 Areas for Improvement

15.4 Challenges and Outlook

15.4.1 Extending the Length and Time Scales of Atomistic Simulation

15.4.2 Reactive Potential Development

15.5 Conclusion Remarks

15.6 Acknowledgements

15.7 References
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.

J. Du, University of North Texas; A. N. Cormack, New York State College of Ceramics at Alfred University