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Principles of Inorganic Materials Design
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Table of Contents

Foreword to Second Edition. Foreword to First Edition. Preface to Second Edition. Preface to First Edition. Acronyms. 1 CRYSTALLOGRAPHIC CONSIDERATIONS. 1.1 Degrees of Crystallinity. 1.1.1 Monocrystalline Solids. 1.1.2 Quasicrystalline Solids. 1.1.3 Polycrystalline Solids. 1.1.4 Semicrystalline Solids. 1.1.5 Amorphous Solids. 1.2 Basic Crystallography. 1.2.1 Space Lattice Geometry. 1.3 Single Crystal Morphology and its Relationship to Lattice Symmetry. 1.4 Twinned Crystals. 1.5 Crystallographic Orientation Relationships in Bicrystals. 1.5.1 The Coincidence Site Lattice. 1.5.2 Equivalent Axis-Angle Pairs. 1.6 Amorphous Solids and Glasses. Practice Problems. References. 2 MICROSTRUCTURAL CONSIDERATIONS. 2.1 Materials Length Scales. 2.1.1 Experimental Resolution of Material Features. 2.2 Grain Boundaries in Polycrystalline Materials. 2.2.1 Grain-Boundary Orientations. 2.2.2 Dislocation Model of Low Angle Grain Boundaries. 2.2.3 Grain-Boundary Energy. 2.2.4 Special Types of Low-Energy Grain Boundaries. 2.2.5 Grain-Boundary Dynamics. 2.2.6 Representing Orientation Distributions in Polycrystalline Aggregates. 2.3 Materials Processing and Microstructure. 2.3.1 Conventional Solidification. 2.3.2 Deformation Processing. 2.3.3 Consolidation Processing. 2.3.4 Thin-Film Formation. 2.4 Microstructure and Materials Properties. 2.4.1 Mechanical Properties. 2.4.2 Transport Properties. 2.4.3 Magnetic and Dielectric Properties. 2.4.4 Chemical Properties. 2.5 Microstructure Control and Design. Practice Problems. References. 3 CRYSTAL STRUCTURES AND BINDING FORCES. 3.1 Structure Description Methods. 3.1.1 Close Packing. 3.1.2 Polyhedra. 3.1.3 The Unit Cell. 3.1.4 Pearson Symbols. 3.2 Cohesive Forces in Solids. 3.2.1 Ionic Bonding. 3.2.2 Covalent Bonding. 3.2.3 Metallic Bonding. 3.2.4 Atoms and Bonds as Electron Charge Density. 3.3 Structural Energetics. 3.3.1 Lattice Energy. 3.3.2 The Born-Haber Cycle. 3.3.3 Goldschmidt's Rules and Pauling's Rules. 3.3.4 Total Energy. 3.3.5 Electronic Origin of Coordination Polyhedra in Covalent Crystals. 3.4 Common Structure Types. 3.4.1 Iono-Covalent Solids. 3.4.2 Intermetallic Compounds. 3.5 Structural Disturbances. 3.5.1 Intrinsic Point Defects. 3.5.2 Extrinsic Point Defects. 3.5.3 Structural Distortions. 3.5.4 Bond Valence Sum Calculations. 3.6 Structure Control and Synthetic Strategies. Practice Problems. References. 4 THE ELECTRONIC LEVEL I: AN OVERVIEW OF BAND THEORY. 4.1 The Many-Body Schroedinger Equation. 4.2 Bloch?s Theorem. 4.3 Reciprocal Space. 4.4 A Choice of Basis Sets. 4.4.1 Plane-Wave Expansion - The Free-Electron Models. 4.4.2 The Fermi Surface and Phase Stability. 4.4.3 Bloch Sum Basis Set - The LCAO Method. 4.5 Understanding Band-Structure Diagrams. 4.6 Breakdown of the Independent Electron Approximation. 4.7 Density Functional Theory - The Successor to the Hartree-Fock Approach. Practice Problems. References. 5 THE ELECTRONIC LEVEL II: THE TIGHT-BINDING ELECTRONIC STRUCTURE APPROXIMATION. 5.1 The General LCAO Method. 5.2 Extension of the LCAO Treatment to Crystalline Solids. 5.3 Orbital Interactions in Monatomic Solids. 5.3.1 s-Bonding Interactions. 5.3.2 p-Bonding Interactions. 5.4 Tight-Binding Assumptions. 5.5 Qualitative LCAO Band Structures. 5.5.1 Illustration 1: Transition Metal Oxides with Vertex-Sharing Octahedra. 5.5.2 Illustration 2: Reduced Dimensional Systems. 5.5.3 Illustration 3: Transition Metal Monoxides with Edge-Sharing Octahedra. 5.5.4 Corollary. 5.6 Total Energy Tight-Binding Calculations. Practice Problems. References. 6 TRANSPORT PROPERTIES. 6.1 An Introduction to Tensors. 6.2 Thermal Conductivity. 6.2.1 The Free Electron Contribution. 6.2.2 The Phonon Contribution. 6.3 Electrical Conductivity. 6.3.1 Band Structure Considerations. 6.3.2 Thermoelectric, Photovoltaic, and Magnetotransport Properties. 6.4 Mass Transport. 6.4.1 Atomic Diffusion. 6.4.2 Ionic Conduction. Practice Problems. References. 7 METAL-NONMETAL TRANSITIONS. 7.1 Correlated Systems. 7.1.1 The Mott-Hubbard Insulating State. 7.1.2 Charge-Transfer Insulators. 7.1.3 Marginal Metals. 7.2 Anderson Localization. 7.3 Experimentally Distinguishing Disorder from Electron Correlation. 7.4 Tuning the M-NM Transition. 7.5 Other Types of Electronic Transitions. Practice Problems. References. 8 MAGNETIC AND DIELECTRIC PROPERTIES. 8.1 Phenomenological Description of Magnetic Behavior. 8.1.1 Magnetization Curves. 8.1.2 Susceptibility Curves. 8.2 Atomic States and Term Symbols of Free Ions. 8.3 Atomic Origin of Paramagnetism. 8.3.1 Orbital Angular Momentum Contribution - The Free Ion Case. 8.3.2 Spin Angular Momentum Contribution - The Free Ion Case. 8.3.3 Total Magnetic Moment - The Free Ion Case. 8.3.4 Spin-Orbit Coupling - The Free Ion Case. 8.3.5 Single Ions in Crystals. 8.3.6 Solids. 8.4 Diamagnetism. 8.5 Spontaneous Magnetic Ordering. 8.5.1 Exchange Interactions. 8.5.2 Itinerant Ferromagnetism. 8.5.3 Noncolinear Spin Configurations and Magnetocrystalline Anisotropy. 8.6 Magnetotransport Properties. 8.6.1 The Double Exchange Mechanism. 8.6.2 The Half-Metallic Ferromagnet Model. 8.7 Magnetostriction. 8.8 Dielectric Properties. 8.8.1 The Microscopic Equations. 8.8.2 Piezoelectricity. 8.8.3 Pyroelectricity. 8.8.4 Ferroelectricity. Practice Problems. References. 9 OPTICAL PROPERTIES OF MATERIALS. 9.1 Maxwell?s Equations. 9.2 Refractive Index. 9.3 Absorption. 9.4 Nonlinear Effects. 9.5 Summary. Practice Problems. References. 10 MECHANICAL PROPERTIES. 10.1 Stress and Strain. 10.2 Elasticity. 10.2.1 The Elasticity Tensor. 10.2.2 Elastically Isotropic Solids. 10.2.3 The Relation Between Elasticity and the cohesive Forces in a Solid. 10.2.4 Superelasticity, Pseudoelasticity, and the Shape Memory Effect. 10.3 Plasticity. 10.3.1 The Dislocation-Based Mechanism to Plastic Deformation. 10.3.2 Polycrystalline Metals. 10.3.3 Brittle and Semibrittle Solids. 10.3.4 The Correlation Between the Electronic Structure and the Plasticity of Materials. 10.4 Fracture. Practice Problems. References. 11 PHASE EQUILIBRIA, PHASE DIAGRAMS, AND PHASE MODELING. 11.1 Thermodynamic Systems and Equilibrium. 11.1.1 Equilibrium Thermodynamics. 11.2 Thermodynamic Potentials and the Laws. 11.3 Understanding Phase Diagrams. 11.3.1 Unary Systems. 11.3.2 Binary Metallurgical Systems. 11.3.3 Binary Nonmetallic Systems. 11.3.4 Ternary Condensed Systems. 11.3.5 Metastable Equilibria. 11.4 Experimental Phase-Diagram Determinations. 11.5 Phase-Diagram Modeling. 11.5.1 Gibbs Energy Expressions for Mixtures and Solid Solutions. 11.5.2 Biggs Energy Expressions for Phases with Long-Range Order. 11.5.3 Other Contributions to the Gibbs Energy. 11.5.4 Phase Diagram Extrapolations - the CALPHAD Method. Practice Problems. References. 12 SYNTHETIC STRATEGIES. 12.1 Synthetic Strategies. 12.1.1 Direct Combination. 12.1.2 Low Temperature. 12.1.3 Defects. 12.1.4 Combinatorial Synthesis. 12.1.5 Spinodal Decomposition. 12.1.6 Thin Films. 12.1.7 Photonic Materials. 12.1.8 Nanosynthesis. 12.2 Summary. Practice Problems. References. 13 AN INTRODUCTION TO NANOMATERIALS. 13.1 History of Nanotechnology. 13.2 Nanomaterials Properties. 13.2.1 Electrical Properties. 13.2.2 Magnetic Properties. 13.2.3 Optical Properties. 13.2.4 Thermal Properties. 13.2.5 Mechanical Properties. 13.2.6 Chemical Reactivity. 13.3 More on Nanomaterials Preparative Techniques. 13.3.1 Top-Down Methods for the Fabrication of Nanocrystalline Materials. 13.3.2 Bottom-Up Methods for the Synthesis of Nanostructured Solids. References. Appendix 1. Appendix 2. Appendix 3. Index.

About the Author

JOHN N. LALENA , PhD, is a Visiting Professor of Chemistry at The Evergreen State College, an Adjunct Assistant Professor of Chemistry at the University of Maryland University College-Europe, and an Affiliate Research Assistant Professor at Virginia Commonwealth University. Previously, Dr. Lalena was a senior research scientist for Honeywell Electronic Materials and a product/process semiconductor fabrication engineer for Texas Instruments. DAVID A. CLEARY , PhD, is Professor and Chair of the Department of Chemistry at Gonzaga University.

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