Physics Meets Mineralogy: Condensed Matter Physics in the Geosciences

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

• ISBN13: 9780521643429
• ISBN10: 0521643422
• Format: Hardcover
• Copyright: 2000-09-25
• Publisher: Cambridge University Press

Summary

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.

Table of Contents

Preface	xiii
List of Contributors	xv
Part I Introduction	1	(18)
Physics and Mineralogy: The Current Confluence	3	(16)
Hideo Aoki
Yasuhiko Syono
Russell J. Hemley
Introduction	3	(1)
From Mineral Assemblages to First-Principles Theory	4	(6)
Physics Meets Mineralogy: An Overview of the Articles in this Book	10	(5)
Conclusion	15	(4)
References	15	(4)
Part II Advances in Theoretical and Experimental Techniques	19	(62)
Density Functional Theory in Mineral Physics	21	(23)
Lars Stixrude
Introduction	21	(2)
Theory	23	(8)
Computation	31	(3)
Some Applications	34	(4)
Future Directions	38	(2)
Conclusions	40	(4)
Acknowledgment	41	(1)
References	41	(3)
Crystallographic Orbits and Their Application to Structure Types	44	(19)
Takeo Matsumoto
Introduction	44	(1)
Definitions	45	(5)
Application of Noncharacteristic Orbits to the Derived Fluorite-Type Structures	50	(8)
Summary	58	(5)
Acknowledgments	58	(1)
References	58	(1)
Appendix: NCOs of the Space Groups	59	(4)
Accuracy in X-Ray Diffraction	63	(8)
Larry W. Finger
Introduction	63	(1)
Axial Divergence	63	(4)
Sample Positioning Errors	67	(1)
Nonhydrostatic Stress	68	(2)
Conclusions	70	(1)
Acknowledgments	70	(1)
References	70	(1)
Statistical Analysis of Phase-Boundary Observations	71	(10)
Abby Kavner
Terry Speed
Raymond Jeanloz
Introduction	71	(2)
Generalized Linear Model	73	(2)
Results: Analysis of Platinum Data	75	(2)
Results: Analysis of Previous Statistical Methods	77	(4)
References	79	(2)
Part III New Findings in Oxides and Silicates	81	(90)
Search for a Connection Among Bond Strength, Bond Length, and Electron-Density Distributions	83	(12)
G.V. Gibbs
M.B. Boisen, Jr.
F.C. Hill
Osamu Tamada
Introduction	83	(3)
Power-Law Relationships	86	(4)
Discussion	90	(5)
Acknowledgments	93	(1)
References	93	(2)
MgO---The Simplest Oxide	95	(29)
R. E. Cohen
Electronic Structure of MgO	96	(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