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 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 Abstract 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 Abstract 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 6.

3.1.1 Silica: quantum mechanical simulations 6.3.2 Modified silicates and aluminosilicates 6.3.3 Borate glasses 6.3.

3.1 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 Abstract 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 7.3.3.1 Diffraction methods 7.3.3.2 Nuclear Magnetic Resonance 7.

3.3.3 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 Acknowledgements References 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 Abstract 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.