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.
Table of Contents:
Chapter 1: Solid-state lithium-ion batteries: Application and challenge
1.1 Background and Introduction
1.2 Electrochemical principle
1.3 History of development
1.4 Research status and challenges
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Chapter 2: Applications of high-throughput computing in lithium battery
2.1 First-principles calculation method
2.2 Density functional theory
2.3 Molecular dynamics simulation
2.4 Overview of Machine Learning
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Chapter 3: Design and modification of cathode materials
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
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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 Research on LLTO in the field of sensors
4.5 Study on oxide-based composite electrolyte
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Chapter 5: Research on the development of sulfide solid electrolyte
5.1 Application of advanced sulfide solid electrolyte
5.2 Theoretical Design of Novel sulfide solid Electrolytes
5.3 Study on the interface between sulfide solid electrolyte and electrode
5.4 Study on sulfide-based composite electrolyte
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Chapter 6: Research progress of anode materials in solid-state lithium batteries
6.1 Research on anode materials
6.2 Classification and application of common anode materials
6.3 Dendrite growth mechanism
6.4 Structural regulation of lithium metal anodes
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Chapter 7: Magnesium-ion batteries: Recent Progress and Challenge
7.1 Background and Introduction
7.2 Research on cathode materials
7.3 Research on anode materials
7.4 Solid-state electrolyte
7.5 Conclusion and Outlook
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Chapter 8: Advanced characterization and electrochemical measurement
8.1 Characterization techniques in batteries
8.3 Basic introduction of electrochemical test methods
8.4 Other advanced analytical techniques
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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
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About the Author :
Junhua Hu is Professor and Deputy Director for the expert committee of China Energy Society at Zhengzhou University's School of Materials Science and Engineering. His research spans nanoscience, surface science, electrocatalysis, and solid-state energy storage devices.
Hongjie Xu is Associate Professor in the School of Materials at North China University of Water Resources and Electric Power. Her research focuses on computational material simulation and key materials for lithium metal and sodium metal batteries.
Jinjin Ban is Associate Professor at Zhengzhou University's School of Materials Science and Engineering. Her research centers on new energy materials and device design, including metal-air batteries, hydrogen fuel cells, and supercapacitors.
Fanfan Liu is a postdoctoral fellow at Zhengzhou University's School of Materials Science and Engineering. Her research focuses on MXene-based nanomaterials and their applications in electrochemical energy storage and micro/nano science.
Shilin Zhang is a lecturer at Zhengzhou University's School of Materials Science and Engineering. His research interests include lithium sulfur batteries, lithium metal batteries, mineral material processing, and new adsorption functional materials.
