Physics Meets Mineralogy: Condensed Matter Physics in the Geosciences

, by Edited by Hideo Aoki , Yasuhiko Syono , Russell J. Hemley

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ISBN: 9780521643429 | 0521643422
Cover: Hardcover
Copyright: 9/25/2000

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Physics Meets Mineralogy: Condensed Matter Physics in the Geosciences describes the interaction between geophysics and condensed matter physics. Condensed matter physics leads to a 'first-principles' way of looking at crystals, enabling physicists and mineralogists to study the rich and sometimes unexpected behaviour that minerals exhibit under the extreme conditions, such as high pressure and high temperature, found deep within the earth. Leading international researchers from both geosciences and condensed matter physics discuss the state-of-the-art of this interdisciplinary field. An excellent summary for specialists and graduate students researching mineralogy and crystallography.

Preface

xiii

List of Contributors

Part I Introduction

(18)

Physics and Mineralogy: The Current Confluence

(16)

Hideo Aoki

Yasuhiko Syono

Russell J. Hemley

Introduction

(1)

From Mineral Assemblages to First-Principles Theory

(6)

Physics Meets Mineralogy: An Overview of the Articles in this Book

(5)

Conclusion

(4)

References

(4)

Part II Advances in Theoretical and Experimental Techniques

(62)

Density Functional Theory in Mineral Physics

(23)

Lars Stixrude

Introduction

(2)

Theory

(8)

Computation

(3)

Some Applications

(4)

Future Directions

(2)

Conclusions

(4)

Acknowledgment

(1)

References

(3)

Crystallographic Orbits and Their Application to Structure Types

(19)

Takeo Matsumoto

Introduction

(1)

Definitions

(5)

Application of Noncharacteristic Orbits to the Derived Fluorite-Type Structures

(8)

Summary

(5)

Acknowledgments

(1)

References

(1)

Appendix: NCOs of the Space Groups

(4)

Accuracy in X-Ray Diffraction

(8)

Larry W. Finger

Introduction

(1)

Axial Divergence

(4)

Sample Positioning Errors

(1)

Nonhydrostatic Stress

(2)

Conclusions

(1)

Acknowledgments

(1)

References

(1)

Statistical Analysis of Phase-Boundary Observations

(10)

Abby Kavner

Terry Speed

Raymond Jeanloz

Introduction

(2)

Generalized Linear Model

(2)

Results: Analysis of Platinum Data

(2)

Results: Analysis of Previous Statistical Methods

(4)

References

(2)

Part III New Findings in Oxides and Silicates

(90)

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

(12)

G.V. Gibbs

M.B. Boisen, Jr.

F.C. Hill

Osamu Tamada

Introduction

(3)

Power-Law Relationships

(4)

Discussion

(5)

Acknowledgments

(1)

References

(2)

MgO---The Simplest Oxide

(29)

R. E. Cohen

Electronic Structure of MgO

(5)

Equation of State

101

(2)

Elasticity

103

(3)

Thermal Conductivity

106

(7)

Melting

113

(4)

Defects and Diffusion

117

(2)

Summary and Conclusions

119

(5)

Acknowledgments

120

(1)

References

120

(4)

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

124

(19)

Z. Fang

K. Terakura

H. Sawada

I. Solovyev

T. Miyazaki

Introduction

124

(3)

First-Principles Calculations Based on DFT

127

(1)

Plane-Wave Basis Pseudopotential Method

128

(2)

Results and Discussion

130

(10)

Summary of Results

140

(3)

Acknowledgments

140

(1)

References

140

(3)

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

143

(28)

Atul Patel

Lidunka Vocadlo

G. David Price

Introduction

143

(1)

Computer-Simulation Techniques and Diffusion Models

144

(7)

Geophysical Applications

151

(16)

Summary

167

(4)

References

168

(3)

Part IV Transformations in Silica

171

(86)

Polymorphism in Crystalline and Amorphous Silica at High Pressures

173

(32)

Russell J. Hemley

James Badro

David M. Teter

Introduction

173

(1)

Equilibrium High-Pressure Phases

174

(7)

Metastable Crystalline High-Pressure Phases

181

(9)

High-Pressure Amorphous Forms

190

(6)

High-Density Liquid

196

(4)

Conclusions

200

(5)

References

200

(5)

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

205

(20)

Keiji Kusaba

Yasuhiko Syono

Introduction

205

(3)

Computational Experiments

208

(2)

Result

210

(9)

Comparing Calculation Results with High-Pressure Experiments

219

(3)

Summary

222

(3)

Acknowledgment

222

(1)

References

223

(2)

Lattice Instabilities Examined by X-ray Diffractometery and Molecular Dynamics

225

(17)

Takamitsu Yamanaka

Taku Tsuchiya

Introduction

225

(2)

Lattice Instability Under Pressure

227

(1)

Homogeneous Three-Dimensional Strain

228

(1)

Effect on the Diffraction Intensity

229

(2)

Effect of the Diffraction Profile on the FWHM

231

(1)

Observations of Lattice Instability

232

(2)

Simulation of Pressure-Induced Amorphization by Molecular Dynamics

234

(1)

MD-Dynamics Simulation Techniques

235

(3)

Mechanism of Pressure-Induced Amorphization

238

(4)

References

240

(2)

Effect of Hydrostaticity on the Phase Transformations of Cristobalite

242

(15)

Takehiko Yagi

Masaaki Yamakata

Introduction

242

(1)

Experimental

243

(1)

Results

244

(7)

Discussion

251

(2)

Conclusion

253

(4)

Acknowledgments

254

(1)

References

254

(3)

Part V Novel Structures and Materials

257

(66)

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

259

(40)

Hideo Aoki

Introduction

259

(1)

Polymorphism - A Case Study in Silica

260

(15)

Polymorphs in General

275

(4)

Pressure-Induced Amorphisation

279

(1)

Superstructures

280

(4)

Metal-Insulator Transition - An Example of the Electron-Correlation Effect

284

(2)

Electron-Correlation Engineering in Novel Structures

286

(13)

Acknowledgments

293

(1)

References

293

(6)

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

299

(9)

S. Tsuneyuki

Y. Tateyama

T. Ogitsu

K. Kusakabe

Introduction

299

(2)

BCN Heterodiamond

301

(2)

Li-Encapsulated Diamond

303

(2)

Conclusion

305

(3)

Acknowledgments

306

(1)

References

306

(2)

H...H Interactions and Order-Disorder at High Pressure in Layered Hydroxides and Dense Hydrous Phases

308

(15)

J. B. Parise

H. Kagi

J. S. Loveday

R. J. Nelmes

W. G. Marshall

Introduction

308

(6)

Experimental Details

314

(2)

Results

316

(2)

Discussion

318

(1)

Conclusion and Future Work

319

(4)

Acknowledgments

319

(1)

References

320

(3)

Part VI Melts and Crystal-Melt Interactions

323

(68)

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

325

(15)

M. Hemmati

C. A. Angell

Introduction

325

(3)

Procedures

328

(2)

Results

330

(5)

Discussion

335

(1)

Conclusions

336

(4)

Acknowledgment

336

(1)

References

337

(3)

Transport Properties of Silicate Melts at High Pressure

340

(14)

Brent T. Poe

David C. Rubie

Introduction

340

(2)

Previous Experimental Studies

342

(2)

Experimental Methods

344

(1)

Ion-Microprobe Probe Analysis

345

(1)

Results and Discussion

346

(8)

Acknowledgments

351

(1)

References

352

(2)

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

354

(27)

Yoshio Waseda

Kazumasa Sugiyama

Introduction

354

(1)

Ordinary Angular-Dispersive X-Ray Diffraction

355

(8)

Energy-Dispersive X-Ray Diffraction

363

(6)

Anomalous X-Ray-Scattering Method

369

(8)

Summary

377

(4)

Acknowledgments

378

(1)

References

378

(3)

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

381

(10)

Masami Kanzaki

Introduction

381

(1)

Calculation Procedure

382

(3)

Results

385

(3)

Discussion

388

(3)

Acknowledgments

389

(1)

References

389

(2)

Subject Index

391

(4)

Materials Formula Index

395

(2)

Index of Contributors

397

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Physics Meets Mineralogy: Condensed Matter Physics in the Geosciences

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Physics Meets Mineralogy: Condensed Matter Physics in the Geosciences

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