John Wiley & Sons Principles of Inorganic Materials Design Cover Learn the fundamentals of materials design with this all-inclusive approach to the basics in the fie.. Product #: 978-1-119-48683-1 Regular price: $170.48 $170.48 In Stock

Principles of Inorganic Materials Design

Lalena, John N. / Cleary, David A. / B.M. Hardouin Duparc, Olivier

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3. Edition July 2020
720 Pages, Hardcover
Wiley & Sons Ltd

ISBN: 978-1-119-48683-1
John Wiley & Sons

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Learn the fundamentals of materials design with this all-inclusive approach to the basics in the field

Study of materials science is an important aspect of curricula at universities worldwide. This text is designed to serve students at a fundamental level, positioning materials design as an essential aspect of the study of electronics, medicine, and energy storage. Now in its 3rd edition, Principles of Inorganic Materials Design is an introduction to relevant topics including inorganic materials structure/property relations and material behaviors.

The new edition now includes chapters on computational materials science, intermetallic compounds, and covalent compounds. The text is meant to aid students in their studies by providing additional tools to study the key concepts and understand recent developments in materials research. In addition to the many topics covered, the textbook includes:

* Accessible learning tools to help students better understand key concepts

* Updated content including case studies and new information on computational materials science

* Practical end-of-chapter exercises to assist students with the learning of the material

* Short biographies introducing pioneers in the field of inorganic materials science

For undergraduates just learning the material or professionals looking to brush up on their knowledge of current materials design information, this text covers a wide range of concepts, research, and topics to help round out their education. The foreword to the first edition was written by the 2019 Chemistry Nobel laureate Prof. John B. Goodenough.

Foreword to Second Edition xiii

Foreword to First Edition xv

Preface to Third Edition xix

Preface to Second Edition xx

Preface to First Edition xxi

Acronyms xxiii

1 Crystallographic Considerations 1

1.1 Degrees of Crystallinity 1

1.1.1 Monocrystalline Solids 2

1.1.2 Quasicrystalline Solids 3

1.1.3 Polycrystalline Solids 4

1.1.4 Semicrystalline Solids 5

1.1.5 Amorphous Solids 8

1.2 Basic Crystallography 8

1.2.1 Crystal Geometry 8

1.2.1.1 Types of Crystallographic Symmetry 12

1.2.1.2 Space Group Symmetry 17

1.2.1.3 Lattice Planes and Directions 27

1.3 Single-Crystal Morphology and Its Relationship to Lattice Symmetry 32

1.4 Twinned Crystals, Grain Boundaries, and Bicrystallography 37

1.4.1 Twinned Crystals and Twinning 37

1.4.2 Crystallographic Orientation Relationships in Bicrystals 39

1.4.2.1 The Coincidence Site Lattice 39

1.4.2.2 Equivalent Axis-Angle Pairs 44

1.5 Amorphous Solids and Glasses 46

1.5.1 Oxide Glasses 49

1.5.2 Metallic Glasses and Metal-Organic Framework Glasses 51

1.5.3 Aerogels 53

Practice Problems 53

References 55

2 Microstructural Considerations 57

2.1 Materials Length Scales 57

2.1.1 Experimental Resolution of Material Features 61

2.2 Grain Boundaries in Polycrystalline Materials 63

2.2.1 Grain Boundary Orientations 63

2.2.2 Dislocation Model of Low Angle Grain Boundaries 65

2.2.3 Grain Boundary Energy 66

2.2.4 Special Types of "Low-Energy" Boundaries 68

2.2.5 Grain Boundary Dynamics 69

2.2.6 Representing Orientation Distributions in Polycrystalline Aggregates 70

2.3 Materials Processing and Microstructure 72

2.3.1 Conventional Solidification 72

2.3.1.1 Grain Homogeneity 74

2.3.1.2 Grain Morphology 76

2.3.1.3 Zone Melting Techniques 78

2.3.2 Deformation Processing 79

2.3.3 Consolidation Processing 79

2.3.4 Thin-Film Formation 80

2.3.4.1 Epitaxy 81

2.3.4.2 Polycrystalline PVD Thin Films 81

2.3.4.3 Polycrystalline CVD Thin Films 83

2.4 Microstructure and Materials Properties 83

2.4.1 Mechanical Properties 83

2.4.2 Transport Properties 86

2.4.3 Magnetic and Dielectric Properties 90

2.4.4 Chemical Properties 92

2.5 Microstructure Control and Design 93

Practice Problems 96

References 96

3 Crystal Structures and Binding Forces 99

3.1 Structure Description Methods 99

3.1.1 Close Packing 99

3.1.2 Polyhedra 103

3.1.3 The (Primitive) Unit Cell 103

3.1.4 Space Groups and Wyckoff Positions 104

3.1.5 Strukturbericht Symbols 104

3.1.6 Pearson Symbols 105

3.2 Cohesive Forces in Solids 106

3.2.1 Ionic Bonding 106

3.2.2 Covalent Bonding 108

3.2.3 Dative Bonds 110

3.2.4 Metallic Bonding 111

3.2.5 Atoms and Bonds as Electron Charge Density 112

3.3 Chemical Potential Energy 113

3.3.1 Lattice Energy for Ionic Crystals 114

3.3.2 The Born-Haber Cycle 119

3.3.3 Goldschmidt's Rules and Pauling's Rules 120

3.3.4 Total Energy 122

3.3.5 Electronic Origin of Coordination Polyhedra in Covalent Crystals 124

3.4 Common Structure Types 127

3.4.1 Iono-covalent Solids 128

3.4.1.1 AX Compounds 128

3.4.1.2 AX2 Compounds 130

3.4.1.3 AX6 Compounds 132

3.4.1.4 ABX2 Compounds 132

3.4.1.5 AB2X4 Compounds (Spinel and Olivine Structures) 134

3.4.1.6 ABX3 Compounds (Perovskite and Related Phases) 135

3.4.1.7 A2B2O5(ABO2.5) Compounds (Oxygen-Deficient Perovskites) 137

3.4.1.8 AxByOz Compounds (Bronzes) 139

3.4.1.9 A2B2X7 Compounds (Pyrochlores) 139

3.4.1.10 Silicate Compounds 140

3.4.1.11 Porous Structures 141

3.4.2 Metal Carbides, Silicides, Borides, Hydrides, and Nitrides 144

3.4.3 Metallic Alloys and Intermetallic Compounds 144

3.4.3.1 Zintl Phases 147

3.4.3.2 Nonpolar Binary Intermetallic Phases 149

3.4.3.3 Ternary Intermetallic Phases 151

3.5 Structural Disturbances 153

3.5.1 Intrinsic Point Defects 154

3.5.2 Extrinsic Point Defects 155

3.5.3 Structural Distortions 156

3.5.4 Bond Valence Sum Calculations 158

3.6 Structure Control and Synthetic Strategies 162

Practice Problems 165

References 167

4 The Electronic Level I: An Overview of Band Theory 171

4.1 The Many-Body Schrödinger Equation and Hartree-Fock 171

4.2 Choice of Boundary Conditions: Born's Conditions 177

4.3 Free-Electron Model for Metals: From Drude (Classical) to Sommerfeld (Fermi-Dirac) 179

4.4 Bloch's Theorem, Bloch Waves, Energy Bands, and Fermi Energy 180

4.5 Reciprocal Space and Brillouin Zones 182

4.6 Choices of Basis Sets and Band Structure with Applicative Examples 188

4.6.1 From the Free-Electron Model to the Plane Wave Expansion 189

4.6.2 Fermi Surface, Brillouin Zone Boundaries, and Alkali Metals versus Copper 191

4.6.3 Understanding Metallic Phase Stability in Alloys 193

4.6.4 The Localized Orbital Basis Set Method 195

4.6.5 Understanding Band Structure Diagram with Rhenium Trioxide 196

4.6.6 Probing DOS Band Structure in Metallic Alloys 199

4.7 Breakdown of the Independent-Electron Approximation 200

4.8 Density Functional Theory: The Successor to the Hartree-Fock Approach in Materials Science 202

4.9 The Continuous Quest for Better DFT XC Functionals 205

4.10 Van der Waals Forces and DFT 208

Practice Problems 210

References 210

5 The Electronic Level II: The Tight-Binding Electronic Structure Approximation 213

5.1 The General LCAO Method 214

5.2 Extension of the LCAO Treatment to Crystalline Solids 219

5.3 Orbital Interactions in Monatomic Solids 221

5.3.1 sigma-Bonding Interactions 221

5.3.2 pi-Bonding Interactions 225

5.4 Tight-Binding Assumptions 229

5.5 Qualitative LCAO Band Structures 232

5.5.1 Illustration 1: Transition Metal Oxides with Vertex-Sharing Octahedra 236

5.5.2 Illustration 2: Reduced Dimensional Systems 238

5.5.3 Illustration 3: Transition Metal Monoxides with Edge-Sharing Octahedra 240

5.5.4 Corollary 243

5.6 Total Energy Tight-Binding Calculations 244

Practice Problems 246

References 246

6 Transport Properties 249

6.1 An Introduction to Tensors 249

6.2 Microscopic Theory of Electrical Transport in Ceramics: The Role of Point Defects 254

6.2.1 Oxygen-Deficient/Metal Excess and Metal-Deficient/Oxygen Excess Oxides 256

6.2.2 Substitutions by Aliovalent Cations with Valence Isoelectronicity 261

6.2.3 Substitutions by Isovalent Cations That are Not Valence Isoelectronic 263

6.2.4 Nitrogen Vacancies in Nitrides 266

6.3 Thermal Conductivity 268

6.3.1 The Free Electron Contribution 269

6.3.2 The Phonon Contribution 271

6.4 Electrical Conductivity 274

6.4.1 Band Structure Considerations 278

6.4.1.1 Conductors 278

6.4.1.2 Insulators 279

6.4.1.3 Semiconductors 281

6.4.1.4 Semimetals 290

6.4.2 Thermoelectric, Photovoltaic, and Magnetotransport Properties 292

6.4.2.1 Thermoelectrics 292

6.4.2.2 Photovoltaics 298

6.4.2.3 Galvanomagnetic Effects and Magnetotransport Properties 301

6.4.3 Superconductors 303

6.4.4 Improving Bulk Electrical Conduction in Polycrystalline, Multiphasic, and Composite Materials 307

6.5 Mass Transport 308

6.5.1 Atomic Diffusion 309

6.5.2 Ionic Conduction 316

Practice Problems 321

References 322

7 Hopping Conduction and Metal-Insulator Transitions 325

7.1 Correlated Systems 327

7.1.1 The Mott-Hubbard Insulating State 329

7.1.2 Charge-Transfer Insulators 334

7.1.3 Marginal Metals 334

7.2 Anderson Localization 336

7.3 Experimentally Distinguishing Disorder from Electron Correlation 340

7.4 Tuning the M-I Transition 343

7.5 Other Types of Electronic Transitions 345

Practice Problems 347

References 347

8 Magnetic and Dielectric Properties 349

8.1 Phenomenological Description of Magnetic Behavior 351

8.1.1 Magnetization Curves 354

8.1.2 Susceptibility Curves 355

8.2 Atomic States and Term Symbols of Free Ions 359

8.3 Atomic Origin of Paramagnetism 365

8.3.1 Orbital Angular Momentum Contribution: The Free Ion Case 366

8.3.2 Spin Angular Momentum Contribution: The Free Ion Case 367

8.3.3 Total Magnetic Moment: The Free Ion Case 368

8.3.4 Spin-Orbit Coupling: The Free Ion Case 368

8.3.5 Single Ions in Crystals 371

8.3.5.1 Orbital Momentum Quenching 371

8.3.5.2 Spin Momentum Quenching 373

8.3.5.3 The Effect of JT Distortions 373

8.3.6 Solids 374

8.4 Diamagnetism 376

8.5 Spontaneous Magnetic Ordering 377

8.5.1 Exchange Interactions 379

8.5.1.1 Direct Exchange and Superexchange Interactions in Magnetic Insulators 382

8.5.1.2 Indirect Exchange Interactions 387

8.5.2 Itinerant Ferromagnetism 390

8.5.3 Noncollinear Spin Configurations and Magnetocrystalline Anisotropy 394

8.5.3.1 Geometric Frustration 394

8.5.3.2 Magnetic Anisotropy 397

8.5.3.3 Magnetic Domains 398

8.5.4 Ferromagnetic Properties of Amorphous Metals 401

8.6 Magnetotransport Properties 401

8.6.1 The Double Exchange Mechanism 402

8.6.2 The Half-Metallic Ferromagnet Model 403

8.7 Magnetostriction 404

8.8 Dielectric Properties 405

8.8.1 The Microscopic Equations 407

8.8.2 Piezoelectricity 408

8.8.3 Pyroelectricity 414

8.8.4 Ferroelectricity 416

Practice Problems 421

References 422

9 Optical Properties of Materials 425

9.1 Maxwell's Equations 425

9.2 Refractive Index 428

9.3 Absorption 436

9.4 Nonlinear Effects 441

9.5 Summary 446

Practice Problems 446

References 447

10 Mechanical Properties 449

10.1 Stress and Strain 449

10.2 Elasticity 452

10.2.1 The Elasticity Tensors 455

10.2.2 Elastically Isotropic and Anisotropic Solids 459

10.2.3 The Relation Between Elasticity and the Cohesive Forces in a Solid 465

10.2.3.1 Bulk Modulus 466

10.2.3.2 Rigidity (Shear) Modulus 467

10.2.3.3 Young's Modulus 470

10.2.4 Superelasticity, Pseudoelasticity, and the Shape Memory Effect 473

10.3 Plasticity 475

10.3.1 The Dislocation-Based Mechanism to Plastic Deformation 481

10.3.2 Polycrystalline Metals 487

10.3.3 Brittle and Semi-brittle Solids 489

10.3.4 The Correlation Between the Electronic Structure and the Plasticity of Materials 490

10.4 Fracture 491

Practice Problems 494

References 495

11 Phase Equilibria, Phase Diagrams, and Phase Modeling 499

11.1 Thermodynamic Systems and Equilibrium 500

11.1.1 Equilibrium Thermodynamics 504

11.2 Thermodynamic Potentials and the Laws 507

11.3 Understanding Phase Diagrams 510

11.3.1 Unary Systems 510

11.3.2 Binary Systems 511

11.3.3 Ternary Systems 518

11.3.4 Metastable Equilibria 522

11.4 Experimental Phase Diagram Determinations 522

11.5 Phase Diagram Modeling 523

11.5.1 Gibbs Energy Expressions for Mixtures and Solid Solutions 524

11.5.2 Gibbs Energy Expressions for Phases with Long-Range Order 527

11.5.3 Other Contributions to the Gibbs Energy 530

11.5.4 Phase Diagram Extrapolations: The CALPHAD Method 531

Practice Problems 534

References 535

12 Synthetic Strategies 537

12.1 Synthetic Strategies 538

12.1.1 Direct Combination 538

12.1.2 Low Temperature 540

12.1.2.1 Sol-Gel 540

12.1.2.2 Solvothermal 543

12.1.2.3 Intercalation 544

12.1.3 Defects 546

12.1.4 Combinatorial Synthesis 548

12.1.5 Spinodal Decomposition 548

12.1.6 Thin Films 550

12.1.7 Photonic Materials 552

12.1.8 Nanosynthesis 553

12.1.8.1 Liquid Phase Techniques 554

12.1.8.2 Vapor/Aerosol Methods 556

12.1.8.3 Combined Strategies 556

12.2 Summary 558

Practice Problems 559

References 559

13 An Introduction to Nanomaterials 563

13.1 History of Nanotechnology 564

13.2 Nanomaterials Properties 565

13.2.1 Electrical Properties 566

13.2.2 Magnetic Properties 567

13.2.3 Optical Properties 567

13.2.4 Thermal Properties 568

13.2.5 Mechanical Properties 569

13.2.6 Chemical Reactivity 570

13.3 More on Nanomaterials Preparative Techniques 572

13.3.1 Top-Down Methods for the Fabrication of Nanocrystalline Materials 572

13.3.1.1 Nanostructured Thin Films 572

13.3.1.2 Nanocrystalline Bulk Phases 573

13.3.2 Bottom-Up Methods for the Synthesis of Nanostructured Solids 574

13.3.2.1 Precipitation 575

13.3.2.2 Hydrothermal Techniques 576

13.3.2.3 Micelle-Assisted Routes 577

13.3.2.4 Thermolysis, Photolysis, and Sonolysis 580

13.3.2.5 Sol-Gel Methods 581

13.3.2.6 Polyol Method 582

13.3.2.7 High-Temperature Organic Polyol Reactions (IBM Nanoparticle Synthesis) 584

13.3.2.8 Additive Manufacturing (3D Printing) 584

References 586

14 Introduction to Computational Materials Science 589

14.1 A Short History of Computational Materials Science 590

14.1.1 1945-1965: The Dawn of Computational Materials Science 591

14.1.2 1965-2000: Steady Progress Through Continued Advances in Hardware and Software 595

14.1.3 2000-Present: High-Performance and Cloud Computing 598

14.2 Spatial and Temporal Scales, Computational Expense, and Reliability of Solid-State Calculations 600

14.3 Illustrative Examples 604

14.3.1 Exploration of the Local Atomic Structure in Multi-principal Element Alloys by Quantum Molecular Dynamics 604

14.3.2 Magnetic Properties of a Series of Double Perovskite Oxides A2BCO6 (A = Sr, Ca; B = Cr; C = Mo, Re, W) by Monte Carlo Simulations in the Framework of the Ising Model 606

14.3.3 Crystal Plasticity Finite Element Method (CPFEM) Analysis for Modeling Plasticity in Polycrystalline Alloys 613

References 617

15 Case Study I: TiO2 619

15.1 Crystallography 619

15.2 Microstructure 623

15.3 Bonding 626

15.4 Electronic Structure 627

15.5 Transport 628

15.6 Metal-Insulator Transitions 632

15.7 Magnetic and Dielectric Properties 632

15.8 Optical Properties 634

15.9 Mechanical Properties 635

15.10 Phase Equilibria 636

15.11 Synthesis 638

15.12 Nanomaterial 639

Practice Questions 639

References 640

16 Case Study II: GaN 643

16.1 Crystallography 643

16.2 Microstructure 646

16.3 Bonding 647

16.4 Electronic Structure 647

16.5 Transport 648

16.6 Metal-Insulator Transitions 650

16.7 Magnetic and Dielectric Properties 652

16.8 Optical Properties 652

16.9 Mechanical Properties 653

16.10 Phase Equilibria 654

16.11 Synthesis 654

16.12 Nanomaterial 656

Practice Questions 657

References 658

Appendix A: List of the 230 Space Groups 659

Appendix B: The 32 Crystal Systems and the 47 Possible Forms 665

Appendix C: Principles of Tensors 667

Appendix D: Solutions to Practice Problems 679

Index 683
JOHN N. LALENA primarily focuses on the research of materials behavior and structure/property correlations across multiple length scales. He has over 25 years of experience in the private sector, including time spent at Honeywell Electronic Materials and Texas Instruments. He currently serves as a Physical Scientist in the Advanced Manufacturing Office at the U.S. Department of Energy.

DAVID A. CLEARY is a Professor in the Department of Chemistry at Gonzaga University in Washington, USA. His research interests are in synthesis and characterization of ternary semiconductors for applications in chemical sensors and energy storage and in testing metal oxides for photoelectrolysis of water.

OLIVIER B.M. HARDOUIN DUPARC is a researcher at the École Polytechnique Paris. His research primarily focuses on ab initio modeling of materials to unravel their atomic structure and mechanical properties.

J. N. Lalena, Gonzaga University in Spokane, WA; D. A. Cleary, J.N. Lalena Consulting, in Puyallup, WA