Ebook
Principles of Inorganic Materials Design, 2nd EditionISBN: 9780470567531
500 pages
February 2010

Description
Integrating concepts from chemistry, physics, materials science, metallurgy, and ceramics, Principles of Inorganic Materials Design, Second Edition offers a unique interdisciplinary approach that enables readers to grasp the complexities of inorganic materials. The book provides a solid foundation in the principles underlying the design of inorganic materials and then offers the guidance and tools needed to create specific materials with desired macroscopic properties.
Principles of Inorganic Materials Design, Second Edition begins with an introduction to structure at the microscopic level and then progresses to smallerlength scales. Next, the authors explore both phenomenological and atomisticlevel descriptions of transport properties, the metal?nonmetal transition, magnetic and dielectric properties, optical properties, and mechanical properties. Lastly, the book covers phase equilibria, synthesis, and nanomaterials.
Special features include:

Introduction to the CALPHAD method, an important, but often overlooked topic

More worked examples and new endofchapter problems to help ensure mastery of the concepts

Extensive references to the literature for more indepth coverage of particular topics

Biographies introducing twentiethcentury pioneers in the field of inorganic materials science
This Second Edition has been thoroughly revised and updated, incorporating the latest findings and featuring expanded discussions of such key topics as microstructural aspects, density functional theory, dielectric properties, mechanical properties, and nanomaterials.
Armed with this text, students and researchers in inorganic and physical chemistry, physics, materials science, and engineering will be equipped to overcome today's complex design challenges. This textbook is recommended for seniorlevel undergraduate and graduate course work.
Table of Contents
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 AxisAngle 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 GrainBoundary Orientations.
2.2.2 Dislocation Model of Low Angle Grain Boundaries.
2.2.3 GrainBoundary Energy.
2.2.4 Special Types of LowEnergy Grain Boundaries.
2.2.5 GrainBoundary 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 ThinFilm 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 BornHaber 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 IonoCovalent 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 ManyBody Schrödinger Equation.
4.2 Bloch’s Theorem.
4.3 Reciprocal Space.
4.4 A Choice of Basis Sets.
4.4.1 PlaneWave Expansion  The FreeElectron Models.
4.4.2 The Fermi Surface and Phase Stability.
4.4.3 Bloch Sum Basis Set  The LCAO Method.
4.5 Understanding BandStructure Diagrams.
4.6 Breakdown of the Independent Electron Approximation.
4.7 Density Functional Theory  The Successor to the HartreeFock Approach.
Practice Problems.
References.
5 THE ELECTRONIC LEVEL II: THE TIGHTBINDING 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 sBonding Interactions.
5.3.2 pBonding Interactions.
5.4 TightBinding Assumptions.
5.5 Qualitative LCAO Band Structures.
5.5.1 Illustration 1: Transition Metal Oxides with VertexSharing Octahedra.
5.5.2 Illustration 2: Reduced Dimensional Systems.
5.5.3 Illustration 3: Transition Metal Monoxides with EdgeSharing Octahedra.
5.5.4 Corollary.
5.6 Total Energy TightBinding 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 METALNONMETAL TRANSITIONS.
7.1 Correlated Systems.
7.1.1 The MottHubbard Insulating State.
7.1.2 ChargeTransfer Insulators.
7.1.3 Marginal Metals.
7.2 Anderson Localization.
7.3 Experimentally Distinguishing Disorder from Electron Correlation.
7.4 Tuning the MNM 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 SpinOrbit 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 HalfMetallic 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 DislocationBased 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 PhaseDiagram Determinations.
11.5 PhaseDiagram Modeling.
11.5.1 Gibbs Energy Expressions for Mixtures and Solid Solutions.
11.5.2 Biggs Energy Expressions for Phases with LongRange 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 TopDown Methods for the Fabrication of Nanocrystalline Materials.
13.3.2 BottomUp Methods for the Synthesis of Nanostructured Solids.
References.
Appendix 1.
Appendix 2.
Appendix 3.
Index.
Author Information
DAVID A. CLEARY, PhD, is Professor and Chair of the Department of Chemistry at Gonzaga University.