Materials Modeling for High-Performance Solid-State Batteries
Autor Junhua Hu, Hongjie Xu, Jinjin Ban, Fanfan Liu, Shilin Zhangen Limba Engleză Hardback – 2 sep 2026
High-throughput computational design of key solid-state battery materials
Solid-state batteries promise higher energy density and safety than conventional liquid-electrolyte systems, yet designing their key materials remains a significant challenge. Materials Modeling for High Performance Solid-State Batteries, authored by a team of materials scientists and electrochemists at leading Chinese research universities, applies high-throughput first-principles calculation and simulation methods to the systematic design of electrode, electrolyte, and interface materials.
The book covers material design for lithium batteries and magnesium ion batteries through computational approaches, analyzing interface problems and surface modification strategies. It details preparation methods for key battery components, electrochemical test methods, and advanced characterization techniques. Full battery assembly technology and industrial process considerations are addressed alongside the latest improvement strategies and internal mechanism analysis for solid-state systems.
The book also covers:
- High-throughput first-principles calculation methods applied to the screening and design of cathode, anode, and electrolyte materials
- Interface engineering strategies addressing dendrite suppression and solid-solid contact challenges in lithium and magnesium ion battery systems
- Surface and interface modification approaches for improving ionic conductivity and electrochemical stability in solid electrolytes
- Assembly technology and industrial process parameters for translating laboratory-scale solid-state battery designs into practical devices
- Advanced characterization methods and electrochemical testing protocols used to evaluate solid-state battery material performance and degradation
Materials scientists, electrochemists, physical chemists, and engineering scientists working in energy storage or the automobile industry will find this volume a focused resource connecting computational materials design with practical solid-state battery development, from first-principles screening through full device assembly.
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Specificații
Notă biografică
Hongjie Xu is currently Associate Professor in the School of Materials, North China University of Water Resources and Electric Power, China. Her main research interest is the new energy materials and devices, computational material simulation, mainly including the research of key materials for lithium metal and sodium metal batteries.
Jinjin Ban is Associate Professor at the school of Materials Science and Engineering, Zhengzhou University, China. Her research interest is the design of new energy materials and devices application, mainly including metal air battery, hydrogen fuel cell, electrolysis water device, super capacitor.
Fanfan Liu is currently a postdoctoral fellow at the School of Materials Science and Engineering, Zhengzhou University, China. Her main research interests include new energy materials and devices, micro/nano science and technology, design of two-dimensional transition metal carbide (MXene)-based nanomaterials and their applications in electrochemical energy storage.
Shilin Zhang is a lecturer in the School of Materials Science and Engineering at Zhengzhou University, China. His research interests include mineral material processing and application, lithium sulfur battery, lithium metal battery, new adsorption functional materials.
Cuprins
1.1 Background and Introduction
1.2 Electrochemical Principles
1.3 Development History
1.4 Research Status and Challenges
References
CHAPTER 2 : APPLICATION OF HIGH-THROUGHPUT COMPUTING IN LITHIUM BATTERIES
2.1 First-principles calculation method
2.2 Density functional theory
2.3 Molecular dynamics simulation
2.4 Overview of machine learning
References
CHAPTER 3: DESIGNER MATERIALS AND STRUCTURE FOR HIGH PERFORMANCE ALL-SOLID-STATE BATTERY
3.1 Research on cathode materials
3.2 Types of common cathode materials
3.3 Preparation and properties of high voltage ternary cathode materials
3.4 The development prospect of cathode materials
References
CHAPTER 4: APPLICATION AND PREPARATION OF OXIDE-BASED SOLID ELECTROLYTE
4.1 Development and challenges of oxide-based solid-state electrolyte
4.2 Study on the grain boundary and interface of oxide-based solid electrolyte
4.3 Application of thin solid-state electrolytes
4.4 Study on oxide-based composite electrolyte
References
CHAPTER 5: RESEARCH ON THE DEVELOPMENT OF SULFIDE SOLID ELECTROLYTE
5.1 Categories of advanced sulfide solid electrolyte
5.2 Theoretical Design of Novel sulfide solid Electrolytes
5.3 Intrinsic Properties of Sulfide Electrolytes
5.4 Study on sulfide-based composite electrolyte
References
CHAPTER 6: RESEARCH PROGRESS OF ANODE MATERIALS IN SOLID-STATE LITHIUM BATTERIES
6.1 Research on anode materials
6.2 Dendrite growth mechanism
6.3 Modification Strategy lithium metal anodes
References
CHAPTER 7 MAGNESIUM-ION BATTERIES: RECENT PROGRESS AND CHALLENGES
7.1 Background and Introduction
7.2 Research on Cathode Materials
7.3 Research on Anode Materials
7.4 Solid-state Electrolytes
7.5 Conclusion and Outlook
References
CHAPTER 8: ADVANCED CHARACTERIZATION AND ELECTROCHEMICAL TESTING
8.1 Characterization Techniques in Batteries
8.2 Basic Introduction to Electrochemical Testing Methods
8.3 Other Advanced Analysis Techniques
References
CHAPTER 9 ADVANCED ASSEMBLY TECHNOLOGY OF FULL BATTERY
9.1 Preparation Method of Electrode Materials
9.2 Development of Advanced Assembly Technology for Solid-State Batteries
9.3 Summary and Prospect
References