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Contributors Preface Part I Topological Models for the Crystalline and Amorphous Phases (a) Description of the Atomic Arrangement in SiO2 Polymorphs 1 The Topology of Silica Networks L. W. Hobbs, C. E. Jesurum and B. Berger 1 Introduction 2 Graph Properties of Networks 2.1 Primary and Secondary Graph Properties 2.2 Tessellations 2.3 Rings 2.4 Local Clusters 3 Network Constraint and Structural Freedom 3.1 Structural Stability and Rigidity Constraints 3.2 Structural Freedom and Amorphizability 4 Local-Rules Basis for Structural Assembly 4.1 Assembling Crystalline Polymorphs 4.1.1 Quartz 4.1.2 Cristobalite and Tridymite 4.1.3 Moganite 4.1.4 Keatite 4.1.5 Coesite 4.2 Generating Amorphous Networks 4.2.1 Local Rules Self-Assembly 4.2.2 Reassembly of Disordered Collision Cascades 4.2.3 Refinement of Topological Models 4.3 Local Cluster Analysis 4.3.1 Crystalline Polymorphs 4.3.2 Topologically Disordered Silicas 5 Topology of Silica Surfaces 6 Conclusions 7 Acknowledgements 8 References 2 Low-Pressure Crystalline Phases of SiO2 G. Dolino 1 Introduction 2 Quartz 2.1 Crystalline Properties at Room Temperature 2.1.1 Occurrence 2.1.2 Atomic Structure 2.1.3 Chemical Composition 2.1.4 Electromechanical Properties 2.1.5 Optical Properties 2.1.6 Dislocations 2.1.7 Twins 2.2 [alpha] - [beta] Transition and High-Temperature Properties 2.2.1 Order Parameter 2.2.2 Temperature Variation of Physical Properties in [eta]2 2.2.3 Thermal Properties 2.2.4 Incommensurate Phase 2.3 Soft Mode and Lattice Vibrations of Quartz 3 Other Low-Pressure Polymorphs 3.1 Cristobalite 3.1.1 Structure and Properties of the [alpha] Phase 3.1.2 [alpha] - [beta] Transition and High-Temperature Properties 3.1.3 Disorder in the [beta] Phase 3.2 Tridymite 3.2.1 Phase Relations 3.2.2 Temperature Variation in Physical Properties 4 Conclusion 5 References 3 Theoretical Investigations of the Structure of Amorphous SiO2 at Elevated Pressure L. Stixrude 1 Introduction 2 Theoretical Methods 2.1 Statistical Mechanical Simulations 2.2 Electronic Structure Methods 2.3 Semi-Empirical Potentials 3 Structure and Compression Mechanisms of Tectosilicates 4 Compression of SiO2 Glass 4.1 Overview 4.2 Elastic Regime 4.3 Anelastic Regime 4.4 Permanent Densification 4.5 Coordination Changes 5 Conclusions and Future Directions 6 Acknowledgment 7 References (b) Experimental Analysis of SiO2 Atomic Networks 4 Nuclear Magnetic Resonance as a Structural Probe of SiO2 R. Dupree 1 Introduction 2 29Si Chemical Shifts in SiO2 Polymorphs 2.1 Shift Structure Correlations for Tetrahedrally Coordinated Polymorphs 2.2 Some Examples of the Use of 29Si NMR for Giving Structural Information about Crystalline SiO2 Phases 2.2.1 Tridymite Orthorhombic Phase 2.2.2 Oxygen Positions in High-Temperature SiO2 Phases 3 29Si as a Probe of Amorphous SiO2 Structure 4 17O NMR in SiO2 4.1 Quadrupolar Effects 4.2 17O NMR in Crystalline Systems 4.2.1 Quartz 4.2.2 Cristobalite 4.2.3 Coesite 4.2.4 Stishovite 4.3 17O NMR in Glassy SiO2 5 Acknowledgement 6 References 5 Neutron and X-Ray Scattering Studies of Vitreous Silica A. C. Wright and R. N. Sinclair 1 Introduction 1.1 Traditional Theories of Glass Structure 1.2 Ranges of Order 2 Neutron and X-Ray Scattering Techniques 3 Modern Diffraction Data 3.1 X-Ray Diffraction 3.2 Neutron Diffraction 4 Methods of Interpretation 4.1 General Data Characteristics 4.2 Accuracy and Comparison with Models 5 The SiO4 Tetrahedral Structural Unit (Range I) 6 The Si-O-Si and Bond Torsion Angles (Range II) 7 Network Topology and Structural Theories/Models (Range III) 7.1 Crystal-Based Models 7.2 Random Network Models 7.3 Computer Simulation 7.4 First Diffraction Peak 8 Long-Range Density Fluctuations (Range IV) 9 Fast Neutron Irradiated Vitreous Silica 10 Inelastic Neutron Scattering Studies 11 Conclusions 12 References Part II Electronic Structure of the Si-O2 Bond and the Extended Network (a) Calculations and Modelling of the Electronic Structure 6 Molecules as a Basis for Modeling the Force Field of Silica G. V. Gibbs, F. C. Hill, M. B. Boisen, Jr, and R. T. Downs 1 Introduction 2 Connection Between the Force Field of Silica and Small Molecules 2.1 Structural Evidence 2.2 Evidence Provided by Electron Density Distributions 2.3 Evidence Provided by Molecular Modeling of the Structure of Silica 3 Generation of Silica Structure Types Using a Molecular-Based Potential 4 Discussion 5 References First Principles Calculation of the Electronic Structures of Crystalline and Amorphous Forms of SiO2 W. Y. Ching 1 Introduction 2 Method and Approach 3 Results on Crystalline Phases 4 Results on Amorphous Phases 5 Conclusions 6 Acknowledgements 7 References 8 The Electronic Structure of Silica Using Ab Initio Pseudopotentials J. R. Chelikowsky and N. Binggeli 1 Introduction 2 Pseudopotentials 3 Crystalline Forms of Silica 4 Structural Energies of Crystalline Silica 5 Electronic Structure of [alpha]-Quartz 6 Electronic Structure of [alpha]-Quartz at High Pressure 7 Conclusions 8 Acknowledgements 9 References (b) Experimental Analysis of the Electronic Structure 9 X-Ray Absorption Near Edge Structures of SiO2 F. Jollet 1 Introduction 2 Principle of XANES 2.1 Presentation of XANES 2.2 Dependence on the Electronic Structure 2.3 Interpretation 3 The Si K, Si L2,3 and O K XANES Signatures and their Relation to the Electronic Structure in SiO2 3.1 Crystalline SiO2 3.1.1 [alpha]-Quartz 3.1.2 Polarization Effects in [alpha]-Quartz 3.1.3 Other Crystalline Phases 3.2 Amorphous SiO2 3.3 Other Silicon Oxides 4 Knowledge of Empty States: Examples 4.1 SiO2 Under Pressure 4.2 Radiation Damage Produced by High Energy Ions 5 Conclusion 6 Acknowledgements 7 References 10 Electron Energy Loss Structures of SiO2 M. Gautier-Soyer 1 Introduction 2 Physical Basis of REELS 2.1 Dielectric Approach to REELS 2.2 Deriving the Electron Energy Loss Function from the REELS Spectra 2.2.1 Removing Multiple Losses 2.2.2 Validity of the Dipole Approximation (k ~ 0) 2.2.3 Influence of Surface Effects 2.2.4 Obtaining the Complex Dielectric Function from the Single Scattering Inelastic Cross-Section: the Model of Yubero and Tougaard 2.3 Interpretation of the ELF in Terms of Electronic Structure--Comparison with Optical Data 3 Application to SiO2: Optical Properties Derived from Optical Measurements, TEELS, REELS and Electronic Structure Calculation 4 The REELS Spectrum of SiO2 4.1 Band Gap 4.2 Origin of the Structures above the Band Gap in the REELS Spectrum of SiO2 4.3 Origin of the 5.1 and 7.2 eV Structures Observed in the Band Gap Region 4.3.1 Comparison with Previous Optical Absorption Measurements 4.3.2 Comparison with Calculated Electronic Transitions 4.3.3 Origin of the 5.1 and 7.2 Structures Observed in the REELS Spectrum 5 Conclusion 6 Acknowledgments 7 References Part III Macroscopic and Point Defects 11 Theory of Electronic and Structural Properties of Point Defects in SiO2 A. H. Edwards, W. B. Fowler and J. Robertson 1 Introduction 2 Theory 2.1 General Methodological Requirements 2.1.1 Equilibrium Geometries and Potential Energy Surfaces 2.1.2 Optical Properties 2.1.3 Hyperfine Parameters 2.1.4 Electrical Level Positions 2.2. Specific Methods 2.2.1 Termination Issues 2.2.2 Ab Initio Methods 3 Intrinsic Defects 3.1 E' Centers 3.1.1 E' Centers in [alpha]-Quartz 3.1.2 E' Centers in Silica Glass 3.1.3 Similarities and Differences 3.2 Superoxide Radical and the Non-Bridging Oxygen in a-SiO2 3.2.1 Theoretical Hyperfine Results 3.2.2 Transformation Mechanisms 3.3 Metastable Structure of Transient Defects 3.3.1 Self-Trapped Hole 3.3.2 Self-Trapped Exciton (STE) 3.4 Other Oxygen Deficiency Centers 3.4.1 Twofold Silicon 3.4.2 Oxygen Divacancy 3.4.3 Valence-Alternation Pairs 4 Extrinsic Defects 4.1 Phosphorus Defect 4.2 Germanium Defect 4.3 Aluminum Defect 4.4 Nitrogen Defect 5 Current Problems 5.1 E' Center in Silica 5.1.1 Lelis Experiments and the E' Center as a Switching Trap 5.1.2 Interaction of Hydrogen with Defects in a-SiO2 5.2 Optical Properties of Silica Glass 5.2.1 2 and 4.8 eV Absorption and 1.9 eV Luminescence 5.2.2 5.85 eV Absorption 5.2.3 3.8 and 8 eV Absorption 5.2.4 5 and 7.6 eV Absorption and 4.4 and 2.7 eV Emission 6 Acknowledgements 7 References 12 Radiation-Induced Defects and Electronic Modification P. Paillet, J. L. Leray and H. J. von Bardeleben 1 Introduction 2 Characterization of Radiation-Induced Defects by Electrical and Optical Techniques 2.1 Origin of Hole and Electron Traps in Oxide Layers 2.2 Electrical Characterization of Defects 2.2.1 Post-Irradiation Evolution of the Net Trapped Charge 2.2.2 Thermally Stimulated Current 2.2.3 Thermally Stimulated Luminescence 3 EPR Characterization of Radiation-Induced Point Defects in Crystalline and Amorphous SiO2 3.1 Defects in Crystalline [alpha]-SiO2 3.1.1 Intrinsic Defects 3.1.2 Impurity Related Defects 3.2 Defects in Bulk Silica 3.2.1 Intrinsic Defects 3.3 Defects in Thermal Silica 3.4 Defects at Si/SiO2 Interfaces: Pb, Pb0 and Pb1 Centres 4 Conclusions 5 Acknowledgements 6 References 13 Transient Defects and Electronic Excitation N. Itoh, A. M. Stoneham and K. Tanimura 1 Introduction 2 Electrons, Holes and Excitons in Fused Silica and [alpha]-Quartz 2.1 Mobility of Electrons 2.2 Mobilities of Holes 2.3 Dynamics of Excitons and Exciton Formation 3 Self-Trapping of Excitons and Holes in Fused Silica and [alpha]-Quartz 3.1 Theory of the Self-Trapped Exciton 3.2 Is the Hole Self-Trapped? 4 Transient Atomic Defects 5 Transient Defects at Surfaces and Interfaces 5.1 Pb Centres at a Moving Silicon/Oxide Interface 5.2 Defects Associated with Telegraph Noise 6 Transient Defects in Silica-Based Glasses 6.1 Charge Transfer: Colours of Silicas 6.2 Gratings Produced in Ge-Doped Optical Fibres 7 References 14 Radiation-Induced Defects and Structural Modifications E. Dooryhee, J.-P. Duraud and R. A. B. Devine 1 Basic Irradiation Processes and Formation Yields of Point Defects 1.1 Introduction 1.2 Basic Irradiation Concepts 1.2.1 Macroscopic Description of the Beam-Solid Interaction 1.2.2 Elastic Nuclear Scattering 1.2.3 Inelastic Scattering 1.2.4 Experimental Observations of the Damage 1.3 Defect Creation by Elastic Collisions 1.3.1 Primary Knock-ons and Collisional Cascades 1.3.2 Irradiation of SiO2 by Fast Neutrons (E > 100 keV) 1.3.3 Ion Implantation in SiO2 1.4 Defect Creation by Inelastic Processes 1.4.1 High-Energy Ion Irradiation of SiO2 1.4.2 Electron Irradiation of SiO2 1.5 Photon Irradiation of SiO2 1.5.1 High-Energy Photolysis 1.5.2 Sub-Band Gap Photolysis 1.6 Post-Irradiation Annealing of Point Defects 2 Effect of Dense Electronic Excitations 2.1 Introduction 2.2 Track Formation in SiO2 2.2.1 Microscopic and Macroscopic Studies of Tracks in SiO2 2.2.2 Mechanisms for Latent Track Formation 2.3 Defect Generation in SiO2 by Laser Irradiation 2.3.1 Remarks on Energy Absorption and Relaxation by SiO2 2.3.2 Defect Formation under Subpicosecond UV Laser Pulses 3 Radiation-Induced Structural Modification 3.1 Structural Modification of [alpha]-Quartz 3.1.1 Amorphization under Irradiation 3.1.2 Structural Analysis of Particle-Amorphized [alpha]-Quartz 3.1.3 Structural Evolution 3.1.4 Point Defect Model for the Metamictization of Quartz 3.1.5 Conclusion 3.2 Structural Modifications of Amorphous SiO2 3.2.1 The Structural Nature of Amorphous SiO2 3.2.2 Infrared Spectroscopy and the Si-O-Si Bridging Bond Angle 3.2.3 Interpretation of Radiation-Induced Changes 3.2.4 Dose Dependence of Radiation-Induced Modifications 3.2.5 Nature of the Radiation-Induced Densification 3.2.6 Densification Maximization and Radiation-Induced Viscous Flow 4 References Part IV Processing and Applications of Crystalline and Amorphous Phases 15 Quartz Oscillators J. R. Vig 1 Introduction 2 Applications 3 Oscillator Basics 3.1 Quartz Resonators 3.2 Equivalent Circuit of Crystal Unit 4 Oscillator Circuits 5 Factors Affecting Frequency Stability 5.1 Temperature 5.2 Aging and Drift 5.3 Short-Term Stability 5.4 Thermal Hysteresis and Retrace 5.5 Drive Level 5.6 Acceleration, Vibration, and Shock 5.7 Magnetic Field Effects 5.8 Radiation Effects 5.9 Other Effects on Stability 5.10 Interactions Among the Influences on Stability 6 Filters 7 Sensors 8 Oscillator Comparison 9 Future of Quartz Oscillator Technology 10 References 16 Science and Technology of Silica Lightguides for Telecommunications C. R. Kurkjian and D. M. Krol 1 Introduction 2 History 3 First Low-Loss Lightguide Fiber, 1970 4 Composition 5 Optical Behaviour 5.1 Optical Loss 6 Lightguide Design 7 Solitons 8 Processing 8.1 Vapour Deposition Processes 8.2 MCVD 9 Fiber Drawing 10 Defects 11 Mechanical Properties 12 New Devices 12.1 Erbium-Doped Fiber Amplifiers 12.2 Fiber Bragg Gratings 12.3 Photoinduced Second Harmonic (X(2)) Gratings in Fibers 12.4 Electric Field Poling of Glass 13 Feedback of Lightguide Results to Glass Science 14 References 17 Microstructure, Surface Chemistry, and Properties of Silica Gels C. J. Brinker, W. L. Warren and S. Wallace 1 Sol-Gel Processing 2 High Surface Area Silica Gels 3 Unique Properties of High Surface Area, Bulk Sol-Gel Silica as Compared with Amorphous Silica 4 Three-Membered Rings in Sol-Gel Glasses 5 Consequences of Three-Membered Rings 5.1 Enhanced Surface Reactivity 5.2 Enhanced Defect Creation 5.3 Membranes 6 Sol-Gel Thin Films 6.1 Introduction 6.2 Sol-Gel Film Deposition 6.3 Control of Microstructure 6.4 Dense Insulating Films on Si 6.5 Porous Sol-Gel Films 7 Summary 7.1 Bulk Gels 7.2 Thin Films 8 Acknowledgments 9 References Index