Contents

pp v-xii

Preface

pp xiii-xiv

List of Contributors

pp xv-xviii

Part I - Introduction

pp 1-2

Chapter 1.1 - Physics and Mineralogy: The Current Confluence

pp 3-18

Part II - Advances in Theoretical and Experimental Techniques

pp 19-20

Chapter 2.1 - Density Functional Theory in Mineral Physics

pp 21-43

Chapter 2.2 - Crystallographic Orbits and Their Application to Structure Types

pp 44-62

Chapter 2.3 - Accuracy in X-Ray Diffraction

pp 63-70

Chapter 2.4 - Statistical Analysis of Phase-Boundary Observations

pp 71-80

Part III - New Findings in Oxides and Silicates

pp 81-82

Chapter 3.1 - Search for a Connection Among Bond Strength, Bond Length, and Electron-Density Distributions

pp 83-94

Chapter 3.2 - MgO – The Simplest Oxide

pp 95-123

Chapter 3.3 - First-Principles Theoretical Study of the High-Pressure Phases of MnO and FeO: Normal and Inverse NiAs Structures

pp 124-142

Chapter 3.4 - Computer-Simulation Approach to the Thermoelastic, Transport, and Melting Properties of Lower-Mantle Phases

pp 143-170

Part IV - Transformations in Silica

pp 171-172

Chapter 4.1 - Polymorphism in Crystalline and Amorphous Silica at High Pressures

pp 173-204

Chapter 4.2 - Shock-Induced Phase Transitions of Rutile Structures Studied by the Molecular-Dynamics Calculation

pp 205-224

Chapter 4.3 - Lattice Instabilities Examined by X-ray Diffractometery and Molecular Dynamics

pp 225-241

Chapter 4.4 - Effect of Hydrostaticity on the Phase Transformations of Cristobalite

pp 242-256

Part V - Novel Structures and Materials

pp 257-258

Chapter 5.1 - Opportunities in the Diversity of Crystal Structures – A View from Condensed-Matter Physics

pp 259-298

Chapter 5.2 - Theoretical Search for New Materials – Low-Temperature Compression of Graphitic Layered Materials

pp 299-307

Chapter 5.3 - H…H Interactions and Order–Disorder at High Pressure in Layered Hydroxides and Dense Hydrous Phases

pp 308-322

Part VI - Melts and Crystal–Melt Interactions

pp 323-324

Chapter 6.1 - Comparison of Pair-Potential Models for the Simulation of Liquid SiO2: Thermodynamic, Angular-Distribution, and Diffusional Properties

pp 325-339

Chapter 6.2 - Transport Properties of Silicate Melts at High Pressure

pp 340-353

Chapter 6.3 - Structural Characterization of Oxide Melts with Advanced X-Ray-Diffraction Methods

pp 354-380

Chapter 6.4 - Computer-Simulation Approach for the Prediction of Trace-Element Partitioning Between Crystal and Melt

pp 381-390