Ferenc Horkay, editor, Jack F. Douglas, editor, Emanuela Del Gado, editor ; sponsored by the ACS Division of Polymeric Materials: Science and Engineering
出版情報:
Washington, DC : American Chemical Society, c2018 x, 385 p., 12 p. of col. plates ; 24 cm
Chapter 1.1 Physics and Mineralogy: The Current Confluence Hideo Aoki, Yasuhiko Syono, Russell J. Hemley 3
1.1.1 Introduction 3
1.1.2 From Mineral Assemblages to First-Principles Theory 4
1.1.3 Physics Meets Mineralogy: An Overview of the Articles in this Book 10
1.1.4 Conclusion 15
References 15
Part II Advances in Theoretical and Experimental Techniques 19
Chapter 2.1 Density Functional Theory in Mineral Physics Lars Stixrude 21
2.1.1 Introduction 21
2.1.2 Theory 23
2.1.3 Computation 31
2.1.4 Some Applications 34
2.1.5 Future Directions 38
2.1.6 Conclusions 40
Acknowledgment 41
References 41
Chapter 2.2 Crystallographic Orbits and Their Application to Structure Types Takeo Matsumoto 44
2.2.1 Introduction 44
2.2.2 Definitions 45
2.2.3 Application of Noncharacteristic Orbits to the Derived Fluorite-Type Structures 50
2.2.4 Summary 58
Acknowledgments 58
References 58
Appendix: NCOs of the Space Groups 59
Chapter 2.3 Accuracy in X-Ray Diffraction Larry W. Finger 63
2.3.1 Introduction 63
2.3.2 Axial Divergence 63
2.3.3 Sample Positioning Errors 67
2.3.4 Nonhydrostatic Stress 68
2.3.5 Conclusions 70
Acknowledgments 70
References 70
Chapter 2.4 Statistical Analysis of Phase-Boundary Observations Abby Kavner, Terry Speed, and Raymond Jeanloz 71
2.4.1 Introduction 71
2.4.2 Generalized Linear Model 73
2.4.3 Results: Analysis of Platinum Data 75
2.4.4 Results: Analysis of Previous Statistical Methods 77
References 79
Part III New Findings in Oxides and Silicates 81
Chapter 3.1 Search for a Connection Among Bond Strength, Bond Length, and Electron-Density Distributions G.V. Gibbs, M.B. Boisen, Jr., F.C. Hill, and Osamu Tamada 83
3.1.1 Introduction 83
3.1.2 Power-Law Relationships 86
3.1.3 Discussion 90
Acknowledgments 93
References 93
Chapter 3.2 MgO-The Simplest Oxide R.E. Cohen 95
3.2.1 Electronic Structure of MgO 96
3.2.2 Equation of State 101
3.2.3 Elasticity 103
3.2.4 Thermal Conductivity 106
3.2.5 Melting 113
3.2.6 Defects and Diffusion 117
3.2.7 Summary and Conclusions 119
Acknowledgments 120
References 120
Chapter 3.3 First-Principles Theoretical Study of the High-Pressure Phases of MnO and FeO: Normal and Inverse NiAs Structures Z. Fang, K. Terakura, H. Sawada, I. Solovyev, and T. Miyazaki 124
3.3.1 Introduction 124
3.3.2 First-Principles Calculations Based on DFT 127
3.3.3 Plane-Wave Basis Pseudopotential Method 128
3.3.4 Results and Discussion 130
3.3.5 Summary of Results 140
Acknowledgments 140
References 140
Chapter 3.4 Computer-Simulation Approach to the Thermoelastic, Transport, and Melting Properties of Lower-Mantle Phases Atul Patel, Lidunka Vocadlo, and G. David Price 143
3.4.1 Introduction 143
3.4.2 Computer-Simulation Techniques and Diffusion Models 144
3.4.3 Geophysical Applications 151
3.4.4 Summary 167
References 168
Part IV Transformations in Silica 171
Chapter 4.1 Polymorphism in Crystalline and Amorphous Silica at High Pressures Russell J. Hemley, James Badro, and David M. Teter 173
Chapter 4.2 Shock-Induced Phase Transitions of Rutile Structures Studies by the Molecular-Dynamics Calculation Keiji Kusaba and Yasuhiko Syono 205
4.2.1 Introduction 205
4.2.2 Computational Experiments 208
4.2.3 Result 210
4.2.4 Comparing Calculation Results with High-Pressure Experiments 219
4.2.5 Summary 222
Acknowledgment 222
References 223
Chapter 4.3 Lattice Instabilities Examined by X-ray Diffractometery and Molecular Dynamics Takamitsu Yamanaka and Taku Tsuchiya 225
4.3.1 Introduction 225
4.3.2 Lattice Instability Under Pressure 227
4.3.3 Homogeneous Three-Dimensional Strain 228
4.3.4 Effect on the Diffraction Intensity 229
4.3.5 Effect on th3 Diffraction Profile on the FWHM 231
4.3.6 Observations of Lattice Instability 232
4.3.7 Simulation of Pressure-Induced Amorphization by Molecular Dynamics 234
4.3.8 MD-Dynamics Simulation Techniques 235
4.3.9 Mechanism of Pressure-Induced Amorphization 238
References 240
Chapter 4.4 Effect of Hydrostaticity on the Phase Transformations of Cristobalite Takehiko Yagi and Masaaki Yamakata 242
4.4.1 Introduction 242
4.4.2 Experimental 243
4.4.3 Results 244
4.4.4 Discussion 251
4.4.5 Conclusion 253
Acknowledgments 254
References 254
Part V Novel Structures and Materials 257
Chapter 5.1 Opportunities in the Diversity of Crystal Structures - A View from Condensed-Matter Physics Hideo Aoki 259
5.1.1 Introduction 259
5.1.2 Polymorphism - A Case Study in Silica 260
5.1.3 Polymorphs in General 275
5.1.4 Pressure-Induced Amorphisation 279
5.1.5 Superstructures 280
5.1.6 Metal-Insulator Transition - An Example of the Electron-Correlation Effect 284
5.1.7 Electron-Correlation Engineering in Novel Structures 286
Acknowledgments 293
References 293
Chapter 5.2 Theoretical Search for New Materials - Low-Temperature Compression of Graphitic Layered Materials S. Tsuneyuki, Y. Tateyama, T. Ogitsu, and K. Kusakabe 299
5.2.1 Introduction 299
5.2.2 BCN Heterodiamond 301
5.2.3 Li-Encapsulated Diamond 303
5.2.4 Conclusion 305
Acknowledgments 306
References 306
Chapter 5.3 H...H Interactions and Order-Disorder at High Pressure in Layered Hydroxides and Dense Hydrous Phases J.B. Parise, H. Kagi, J.S. Loveday, R.J. Nelmes, and W.G. Marshall 308
5.3.1 Introduction 308
5.3.2 Experimental Details 314
5.3.3 Results 316
5.3.4 Discussion 318
5.3.5 Conclusion and Future Work 319
Acknowledgments 319
References 320
Part VI Melts and Crystal-Melt Interactions 323
Chapter 6.1 Comparison of Pair-Potential Models for the Simulation of Liquid SiO2: Thermodynamic, Angular-Distribution, and Diffusional Properties M. Hemmati and C.A. Angell 325
6.1.1 Introduction 325
6.1.2 Procedures 328
6.1.3 Results 330
6.1.4 Discussion 335
6.1.5 Conclusions 336
Acknowledgments 336
References 337
Chapter 6.2 Transport Properties of Silicate Melts at High Pressure Brent T. Poe and David C. Rubie 340
6.2.1 Introduction 340
6.2.2 Previous Experimental Studies 342
6.2.3 Experimental Methods 344
6.2.4 Ion-Microprobe Probe Analysis 345
6.2.5 Results and Discussion 346
Acknowledgments 351
References 352
Chapter 6.3 Structural Characterization of Oxide Melts with Advanced X-Ray-Diffraction Methods Yoshio Waseda and Kazumasa Sugiyama 354
V.M. Agranovich, M.D. Galanin ; translated from the Russian by O. Glebov
出版情報:
Amsterdam ; New York : North-Holland Pub. Co. , New York, N.Y. : Sole distributors for the USA and Canada, Elsevier North-Holland, c1982 xxiv, 371 p. ; 25 cm
covers the fundamentals of the physics of condensed matter
Fundamental physical constants are qualitatively described and recently recommended numerical values are presented
A short review of The International System of Units (SI) is given and the concepts of base physical quantities and derived physical quantities on which the SI is founded is explained
A number of non-SI units which are still in use are also discussed
Periodic solids, which represent the major proportion of condensed matter are used to introduce briefly the basics of modern crystallography
A coherent introduction to the formalism required is given and the basic concepts and technical terms are briefly explained
The Fundamental Constants / 1.1：
The International System of Units / 1.2：
Rudiments of Crystallography / 1.3：
The Elements / Part 2：
The Elements provides tables of the physical and physicochemical properties of the elements
Emphasis is placed on properties of the elements in the condensed state
The tables are structured according to the Periodic Table
Most of the tables deal with the properties of elements of one particular group of the Periodic Table
Only the elements of the first period (hydrogen and helium), the lanthanides, and the actinides are arranged according to the periods
This synoptic representation is intended to provide a transparent overview of the trends in the data
Classes of Materials / Part 3：
Classes of Materials starts with the selective treatment of metals that are applied as base and alloying elements of metallic materials
According to common usage, the treatment of metallic materials is based on single elements and of groups of metals with common dominating features
The next class of materials discussed are ceramics
Detailed groupings and definitions of technical ceramics are given and traditional ceramics and cements, silicate ceramics, refractory ceramics, oxide ceramics, and non-oxide ceramics are treated
The physical and physicochemical properties of those polymers, copolymers, and polymer blends which are widely used for scientific applications and in industry are described in the next chapter
The last chapter serves as a source of data and commercial product information on glasses as engineering materials of practical importance
Metals.- Magnesium and Magnesium Alloys.- Aluminium and Aluminium Alloys.- Titanium and Titanium Alloys.- Zirconium and Zirconium Alloys.- Iron and Steels.- Cobalt and Cobalt Alloys.- Nickel and Nickel Superalloys.- Copper and Copper Alloys.- Refractory Metals.- Noble Metals.- Lead and Lead Alloys / 3.1：
Ceramics / 3.2：
Polymers / 3.3：
Glasses / 3.4：
Functional Materials / Part 4：
covering functional materials is organized in a two-step approach
The first step corresponds to searching for the substance of interest, that is, the relevant group of substances
The second step corresponds to the physical property of interest
The subsections are characterized by the groups of the Periodic Table to which the constituent elements belong
For each group of substances, the physical properties are organized into four classes
These are: A Crystal Structure, Mechanical and Thermal Properties; B Electronic Properties; C Transport Properties; D Electromagnetic and Optical Properties
These property classes are further subdivided into individual properties
Materials covered are semiconductors, superconductors, magnetic materials, dielectrics and electrooptics, and ferro- and antiferroelectrics
Semiconductors / 4.1：
Superconductors / 4.2：
Magnetic Materials / 4.3：
Dielectrics and Electrooptics / 4.4：
Ferroelectrics / 4.5：
Special Structures / Part 5：
covers special structures such as liquid crystals, solid surfaces and mesoscopic and nanostructured materials
The chapter on liquid crystals covers physical properties of the most common liquid crystalline substances as well as some liquid crystalline mixtures
Data compiled in the chapter on solid surfaces refer to atomically clean and well characteriz
General Tables / Part 1：
covers the fundamentals of the physics of condensed matter
Fundamental physical constants are qualitatively described and recently recommended numerical values are presented
Jan Zaanen (Universiteit Leiden, the Netherlands), Yan Liu (Universidad Autónoma de Madrid, Spain), Ya-Wen Sun (Universidad Autónoma de Madrid, Spain), Koenraad Schalm (Universiteit Leiden)
図書
雑誌
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