Preface vii

1 Solid-state Lithium-ion Batteries: Applications and Challenges 1
1.1 Background and Introduction 1
1.2 Electrochemical Principles 3
1.3 Development History 5
1.4 Research Status and Challenges 10

2 Application of High-throughput Computing in Lithium Batteries 19
2.1 First-principles Calculation Method 19
2.2 Density Functional Theory 30
2.3 Molecular Dynamics Simulations 34
2.4 Overview of Machine Learning 41

3 Designer Materials and Structure for High-performance All-solid-state Battery 61
3.1 Research on Cathode Materials 61
3.2 Types of Common Cathode Materials 63
3.3 Preparation and Properties of High-voltage Ternary Cathode Materials 72
3.4 The Development Prospect of Cathode Materials 79

4 Preparation and Application of Oxide-based Solid Electrolytes 91
4.1 Development and Challenges of Oxide-based Solid-state Electrolytes 91
4.2 Study of the Grain Boundary and Interface of Oxide-based SEs 107
4.3 Application of Thin SSEs 109
4.4 Study of Oxide-based Composite Electrolytes 111

5 Research on the Development of Sulfide Solid Electrolyte 127
5.1 Categories of Advanced Sulfide Solid Electrolytes 127
5.2 Theoretical Design of Novel Sulfide SEs 129
5.3 Intrinsic Properties of Sulfide Electrolytes 133
5.4 Study on Sulfide-based Composite Electrolyte 141

6 Research Progress of Anode Materials in Solid-state Lithium Batteries 153
6.1 Research on Anode Materials 153
6.2 Dendrite Growth Mechanism 157
6.3 Modification Strategy of Lithium Metal Anodes 160

7 Magnesium-ion Batteries: Recent Progress and Challenges 169
7.1 Background and Introduction 169
7.2 Research on Cathode Materials 171
7.3 Research on Anode Materials 180
7.4 Solid-state Electrolytes 184
7.5 Conclusion and Outlook 190

8 Advanced Characterization and Electrochemical Testing 199
8.1 Characterization Techniques in Batteries 199
8.2 Basic Introduction to Electrochemical Testing Methods 222
8.3 Other Advanced Analysis Techniques 238

9 Advanced Assembly Technology of Full Battery 255
9.1 Preparation Method of Electrode Materials 255
9.2 Development of Advanced Assembly Technology for Solid-state Batteries 256
9.3 Summary and Prospect 258

References 259
Index 261