Fundamentals of Materials Science provides a systematic introduction to materials science, progressing from fundamental atomic structures and bonding to modern applications. Core topics include crystallography, crystal defects, diffusion mechanisms, and surface properties. It offers detailed treatments of phase diagrams, solidification processes, and solid-state phase transformations, explaining microstructures like pearlite and martensite. The book also explores functional material properties—thermal, electrical, magnetic, optical—and mechanical behavior. Finally, it introduces computational methods like density functional theory and molecular dynamics, and highlights transformative technologies through a review of Nobel Prize-winning breakthroughs in semiconductors, superconductors, optical fibers, and lithium-ion batteries. This book is an essential resource for undergraduate and graduate students in Materials Science and Engineering, Chemistry, and Physics. It also serves as a valuable reference for researchers, engineers, and practitioners seeking a clear and consolidated foundation in the principles and advancements of the field.

1 Introduction to Materials Science 1 1.1 Understanding Materials: The Importance of Materials Science and Engineering 2 1.2 Classi.cation of Materials 3 1.2.1 Metals 4 1.2.2 Ceramics 5 1.2.3 Polymers 5 1.2.4 Composites 6 1.3 Materials Driving Human Progress: A Historical Perspective 7 1.3.1 The Stone Age 8 1.3.2 The Bronze Age 9 1.3.3 The Iron Age 11 1.3.4 Steels Change the World 11 1.3.5 Polymers Make Life Comfortable 12 1.3.6 Ceramics Are Ancient, Yet Future Materials 12 1.3.7 Composites Prevail 13 1.3.8 Functional Materials Pave the Way to the Silicon Age 13 1.4 The Emergence and Meaning of Materials Science 14 1.5 The Importance of Traditional Materials in Economic Growth and Sustainability 18 1.5.1 Traditional Materials Are Generally Used Widely and in Large Quantities 19 1.5.2 Traditional Materials Are a Major Consumer of Mineral Resources 19 1.5.3 The Processing of Traditional Materials Often Leads to Severe Pollution 19 1.6 Advanced Materials: Driving the Wheel of Social Progress 20 1.6.1 The Development of Electronic Technology 20 1.6.2 The Birth of Optical Fiber Communication 21 1.6.3 Advances in Aerospace and Deep Ocean Technology 22 1.6.4 Quantum Materials and Metamaterials 24 1.7 Focus Areas in Materials Science and Engineering Development 27 1.7.1 Materials Design 27 1.7.2 Development of Materials Processing Technology 28 1.7.3 Application of Materials 28 1.7.4 Development of Advanced Materials and High-Tech Industries 29 1.7.5 Scienti.c Instruments and Testing Devices 32 1.8 The Structure of This Textbook 33 1.9 Questions 35 Bibliography 35 2 Electronic Structure 37 2.1 Atomic Structure 37 2.1.1 Atomic Composition 38 2.1.2 Atomic Structure Model 38 2.1.3 Energy Level and Electron Con.guration 39 2.1.4 Periodic Table of Elements 42 2.2 Interatomic Bonding 44 2.2.1 Bonding Orbitals and Antibonding Orbitals 44 2.2.2 Orbital Hybridization 47 2.2.3 Bond Strength and Bond Angle 48 2.3 Classi.cation of Bonding 49 2.3.1 Primary Interatomic Bonds 50 2.3.2 Secondary Bonding 54 2.4 Energy Band Theory 58 2.4.1 Energy Band 58 2.4.2 Brillouin Zone 60 2.4.3 Carriers and Femi Level 62 2.4.4 Mobility and Scattering 64 2.5 Questions 65 Bibliography 66 3 Introduction to Crystallography 67 3.1 Crystalline Materials and Their Periodicity 69 3.2 Crystal Structures and Space Lattices 70 3.3 Bravais Lattice 73 3.4 Crystallographic Directions and Planes 78 3.4.1 Point Coordinates 81 3.4.2 Indices of Crystallographic Directions [uvw] 82 3.4.3 Indices of Crystallographic Planes (Hkl) 85 3.5 Linear and Planar Densities 88 3.6 Interplanar Spacings and Angles 90 3.7 The Weiss Zone Law 92 3.8 The Symmetry of Crystals 94 3.8.1 Point Symmetry Operations 96 3.8.2 Symmetry Elements 97 3.8.3 Symmetry Elements in Crystals 99 3.8.4 The 32 Crystallographic Point Groups 103 3.8.5 Microscopic Symmetry Elements 103 3.8.6 Space Groups 106 3.9 Stereographic Projection 107 3.10 Questions 111 Bibliography 113 4 The Structure of Solid Materials 115 4.1 Introduction 116 4.2 Metallic Crystal Structures 116 4.2.1 The Body-Centered Cubic Crystal Structure 117 4.2.2 The Face-Centered Cubic Crystal Structure 118 4.2.3 The Hexagonal Close-Packed Crystal Structure 120 4.2.4 Crystal Structures of Alloys 122 4.3 Crystal Structure of Ceramics 129 4.3.1 The Radius Ratio Rule for the Crystal Structures of Ceramics 130 4.3.2 Typical Ceramic Structures 132 4.3.3 Silicate Ceramics 135 4.4 Structure of Polymers 140 4.4.1 Chain Structures 141 4.4.2 Condensed Structures 150 4.5 Theoretical Density Calculation 159 4.6 Interstitial Sites in Crystal Structures 160 4.6.1 Tetrahedral Interstitial Site 160 4.6.2 Octahedral Interstitial Site 162 4.7 Polymorphism 163 4.8 Polycrystals 164 4.9 Amorphous Materials 165 4.10 Nanocrystals 168 4.11 Quasicrystals 168 4.12 Questions 169 Bibliography 171 5 Crystal Defects 173 5.1 Introduction 173 5.2 Major Defects in the Crystal 174 5.2.1 Point Defects 174 5.2.2 Line Defects 176 5.2.3 Planar Defects 177 5.3 Vacancies 177 5.4 Dislocations 179 5.4.1 History of Dislocations 179 5.4.2 Two Basic Types of Dislocations 180 5.4.3 Burgers Vector 181 5.4.4 Dislocation Motion 183 5.4.5 Dislocation Density 188 5.5 Stress Fields of Dislocations 189 5.5.1 Continuum Medium Model for Dislocations 189 5.5.2 Stress Components 190 5.5.3 Stress Field of a Screw Dislocation 191 5.5.4 Stress Field of an Edge Dislocation 193 5.6 Strain Energy of Dislocations 195 5.6.1 Strain Energy of an Edge Dislocation 195 5.6.2 Strain Energy of a Screw Dislocation 196 5.7 Line Tension of Dislocations 196 5.8 Dislocation Nucleation and Multiplication 198 5.8.1 Dislocation Nucleation 198 5.8.2 Dislocation Multiplication 198 5.9 Dislocation Interactions 202 5.9.1 Dislocation Interactions with Defect Fields 203 5.9.2 Dislocation Interactions with Grain Boundaries 205 5.9.3 Dislocation Interactions with Isolated Obstacles 205 5.10 Major Planar Defects 207 5.10.1 Grain Boundary 208 5.10.2 Twin Boundary 209 5.10.3 Stacking Fault 211 5.11 Characterization of Defects and Some Latest Research Progress 212 5.11.1 Characterization of Defects 212 5.11.2 Research Progress on the High Strength Steels 216 5.11.3 Research Progress on the High Entropy Alloys 217 5.12 Questions 218 Bibliography 220 6 Diffusion 221 6.1 Introduction 221 6.2 Fick’s Laws 223 6.2.1 Fick’s First Law 224 6.2.2 Fick’s Second Law 224 6.2.3 Solution to Fick’s Second Law and Their Application 227 6.3 Theory and Mechanism of Diffusion 236 6.3.1 Atomic Hopping and Diffusion Distance 237 6.3.2 Atomic Hopping and Diffusion Coef.cient 239 6.3.3 Diffusion Mechanism 243 6.3.4 Diffusion Activation Energy 246 6.3.5 Factors Affecting Diffusion 250 6.4 The Kirkendall Effect in Solid State Diffusion 256 6.4.1 The Kirkendall Effect 256 6.4.2 The Darken’s Equation and the Interdiffusion Coef.cient 257 6.4.3 The Theoretical and Practical Signi.cance of Kirkendall Effect 260 6.5 Diffusion Kinetics 261 6.5.1 Driving Force for Diffusion 261 6.5.2 Generalized Diffusion Coef.cient 261 6.5.3 Uphill Diffusion 263 6.6 Other Diffusion Types 264 6.6.1 Reaction Diffusion 264 6.6.2 Diffusion in Ionic Crystal 264 6.6.3 Diffusion in Polymers 267 6.7 Questions 268 Bibliography 270 7 Material Surfaces and Interfaces 271 7.1 Introduction 271 7.2 Basics Concepts 272 7.2.1 Surface Energy of Solids 272 7.2.2 Solid–Liquid Interface and Wettability 272 7.2.3 Solid–Solid Interface 274 7.3 Interface Structures in Crystals 275 7.3.1 Degrees of Freedom of the Interface 276 7.3.2 Low-Angle Grain Boundaries 276 7.3.3 High-Angle Grain Boundaries 279 7.3.4 Phase Boundary 281 7.4 Interfaces in Composite Systems 284 7.4.1 Formation of Composite Interfaces 284 7.4.2 Interface Structure and Theory of Polymer-Matrix Composites 284 7.4.3 Interface Structure of Non-polymer-Matrix Composites 287 7.4.4 Interface Failure of Composites 289 7.5 Composite Principles 291 7.6 Surface and Interface Analysis 292 7.6.1 Electron Spectroscopies 293 7.6.2 Multi-technique UHV Chambers 295 7.7 Functional Surface 296 7.7.1 Superhydrophobic Surface 296 7.7.2 Wear-Resistant Surface 298 7.7.3 Adhesive Surface 298 7.8 Questions 300 Bibliography 301 8 Phase Diagrams 303 8.1 Introduction 304 8.2 Basics of Phase Diagrams 304 8.2.1 De.nitions and Concepts 304 8.2.2 Constructions of Phase Diagrams 306 8.2.3 Thermodynamic Basis of Phase Diagrams 306 8.2.4 The Lever Rule and Gibbs Phase Rule 311 8.3 Unary Phase Diagrams 313 8.3.1 Phase Diagram of H2O 313 8.3.2 Other Representative Unary Phase Diagrams 314 8.4 Binary Phase Diagrams 316 8.4.1 Binary Isomorphous Phase Diagrams 317 8.4.2 Binary Eutectic Phase Diagrams 325 8.4.3 Binary Peritectic Phase Diagrams 333 8.4.4 Other Types of Binary Phase Diagrams 335 8.4.5 Examples of Practical Binary Phase Diagrams 340 8.4.6 The Iron-Iron Carbide (Fe-Fe3C) Phase Diagrams 342 8.5 Ternary Phase Diagrams 350 8.5.1 Basics of Ternary Phase Diagrams 350 8.5.2 Ternary Phase Diagrams with Two-Phase Equilibrium 355 8.5.3 Ternary Phase Diagrams with Three-Phase Equilibrium 357 8.5.4 Ternary Phase Diagrams with Four-Phase Equilibrium 365 8.6 Questions 371 Bibliography 377 9 Solidi.cation and Crystallization 379 9.1 Introduction 379 9.2 Solidi.cation and Crystallization of Metals 380 9.2.1 Structure of Molten Metal 380 9.2.2 Solidi.cation of Pure Metals 382 9.2.3 Solidi.cation of Single-Phase Alloys 393 9.2.4 Solidi.cation of Eutectic Alloys 400 9.2.5 Ingot Microstructure and Solidi.cation Technology 402 9.3 Solidi.cation and Crystallization of Ceramics 407 9.4 Solidi.cation and Crystallization of Polymers 409 9.4.1 Common Rules Affecting Crystallization 409 9.4.2 Chain Structure Affecting Crystallization 410 9.5 Questions 412 Bibliography 412 10 Solid-State Phase Transformations 415 10.1 Introduction 415 10.2 Classi.cation and Characteristics of Solid-State Phase Transformations 416 10.2.1 Classi.cation of Solid-State Phase Transformations 416 10.2.2 Characteristics of Solid-State Phase Transformations 418 10.3 Thermodynamics of Solid-State Phase Transformations 422 10.3.1 Nucleation in Solid-State Phase Transformations 422 10.3.2 Metastable Versus Equilibrium 427 10.4 Kinetics of Solid-State Phase Transformations 429 10.4.1 Diffusional Growth 429 10.4.2 Kinetic of Phase Transformations 431 10.5 Diffusional Phase Transformations 432 10.5.1 Precipitation from Solid Solution 432 10.5.2 Eutectoid Transformation 436 10.6 Diffusionless Phase Transformation 442 10.6.1 Characteristics of Martensitic Transformation 442 10.6.2 Thermodynamics of Martensitic Transformation 446 10.6.3 Crystal Structure of Martensite in Steel 447 10.6.4 Microstructure of Martensite 448 10.6.5 Mechanisms of Martensitic Transformation 449 10.6.6 Mechanical Properties of Martensite 452 10.7 Transitional Phase Transformation 453 10.7.1 Basic Features of Bainite Transformation 454 10.7.2 Microstructure of Bainite 455 10.7.3 Mechanical Properties of Bainite 457 10.8 Isothermal and Continuous Cooling Transformation Diagram 458 10.8.1 Isothermal Transformation Diagram 458 10.8.2 Continuous Cooling Transformation Diagram 459 10.9 Questions 462 Bibliography 462 11 Functional Character of Materials 465 11.1 Introduction 465 11.2 Thermal Properties 466 11.2.1 Heat Capacity 466 11.2.2 Thermal Expansion 468 11.2.3 Thermal Conductivity 469 11.3 Electrical Properties 471 11.3.1 Electrical Conductivity 471 11.3.2 Conductivity of Metals 472 11.3.3 Conductivity of Ceramics 475 11.3.4 Conductivity of Polymers 478 11.3.5 Superconductivity 479 11.4 Magnetic Properties 481 11.4.1 Magnetic Field 481 11.4.2 Origins of Magnetic Moments 484 11.4.3 Magnetic Classi.cation 486 11.4.4 Magnetic Materials 490 11.5 Optical Properties 491 11.5.1 Electromagnetic Radiation 492 11.5.2 Light Interaction with Solid 493 11.5.3 Re.ection of Light 494 11.5.4 Refraction of Light 495 11.5.5 Transmission of Light 496 11.5.6 Absorption of Light 496 11.6 Questions 498 Bibliography 500 12 Deformation and Stress–Strain Behavior of Solid Materials 501 12.1 Introduction 502 12.2 Basic De.nitions and Classical Mechanical Properties 503 12.2.1 Basic De.nitions 503 12.2.2 Classical Mechanical Properties 508 12.3 Deformation and Strength of Metals 520 12.3.1 Plastic Deformation of Single Crystals 521 12.3.2 Plastic Deformation of Polycrystals 531 12.3.3 Plastic Deformation and Strengthening of Alloys 533 12.3.4 Effect of Plastic Deformation on Microstructure and Properties 537 12.4 Annealing of Plastically Deformed Metals 540 12.4.1 Changes in Structure and Properties of Cold-Deformed Metals During Heating 540 12.4.2 Recovery of Cold-Worked Metals 541 12.4.3 Recrystallization of Cold-Worked Metals 543 12.4.4 Grain Growth After Recrystallization 546 12.4.5 Recrystallization Texture and Annealing Twins 547 12.4.6 Thermal Deformation and Superplasticity 549 12.5 Deformation and Strength of Ceramics 552 12.5.1 Deformation and Modulus of Ceramic Materials 552 12.5.2 Tensile and Compressive Strengths of Ceramic Materials 552 12.6 Molecular Motion and Transition of Polymers 555 12.6.1 Characteristics of Molecular Motion of Polymers 556 12.6.2 Relationship Between Polymer Molecular Motion and Mechanical States 558 12.6.3 Glass Transition of Polymers 560 12.7 Deformation and Strength of Polymers 564 12.7.1 High Elasticity 564 12.7.2 Viscoelasticity 567 12.7.3 Yield and Stress–Strain Curve of Polymer 576 12.7.4 Fracture and Strength of Polymers 578 12.7.5 Factors Affecting Polymer Strength 581 12.8 Questions 583 Bibliography 584 13 Computational Materials Science 585 13.1 Introduction 585 13.2 Density Functional Theory 586 13.2.1 Fundamentals of Quantum Mechanics 586 13.2.2 Development History of Density Functional Theory 589 13.2.3 Exchange–Correlation Functional 592 13.3 Molecular Dynamics 593 13.3.1 Basics of Molecular Dynamics 593 13.3.2 Classi.cation of the Heterogeneous System 596 13.3.3 Numerical Algorithms 597 13.3.4 Potential Function 599 13.4 Monte Carlo Method 601 13.4.1 Calculation Framework of Monte Carlo Method 602 13.4.2 Basic Principles of Monte Carlo Method 603 13.5 Questions 606 Bibliography 607 14 Nobel Prizes and Materials Science 609 14.1 Introduction 609 14.2 Semiconductors and Transistor Effect (1956, The Nobel Prize in Physics) 610 14.2.1 The Prize 610 14.2.2 Brief History of Transistors 610 14.2.3 The Future of Transistors 611 14.3 Ceramic Superconductor (1987, The Nobel Prize in Physics) 612 14.3.1 The Prize 612 14.3.2 Brief History 612 14.3.3 The Future of Superconductivity 615 14.4 Fullerene (1996, The Nobel Prize in Chemistry) 616 14.4.1 The Prize 616 14.4.2 History of Fullerene 617 14.4.3 Future of Fullerene 618 14.5 Computational Methods from Quantum Mechanics (1998, The Nobel Prize in Chemistry) 618 14.5.1 The Prize 618 14.5.2 Brief History of Computer-Based Calculations 619 14.5.3 The Application and Future of Computer Simulations 620 14.6 Conductive Polymers (2000, The Nobel Prize in Chemistry) 620 14.6.1 The Prize 620 14.6.2 Brief History of Conductive Polymers 621 14.6.3 The Future of Conductive Polymers 622 14.7 Optical Fiber (2009, The Nobel Prize in Physics) 623 14.7.1 The Prize 623 14.7.2 Early History of Glass Fibers 623 14.7.3 Present and Future Applications 625 14.8 Graphene (2010, The Nobel Prize in Physics) 627 14.8.1 The Prize 627 14.8.2 Brief History of Graphene 628 14.8.3 Future of Graphene 629 14.9 Blue Light-Emitting Diodes (2014, The Nobel Prize in Physics) 630 14.9.1 The Prize 630 14.9.2 Brief History of Blue Light-Emitting Diodes 631 14.9.3 The Future of Blue Light-Emitting Diodes 632 14.10 Li-Ion Battery (2019, The Nobel Prize in Chemistry) 632 14.10.1 The Prize 632 14.10.2 Brief History of Batteries 635 14.10.3 The Future of Batteries 636 Bibliography 637