Book contents
- Computational Design of Engineering Materials
- Computational Design of Engineering Materials
- Copyright page
- Dedication
- Contents
- Foreword
- Preface
- Acknowledgments
- 1 Introduction
- 2 Fundamentals of Atomistic Simulation Methods
- 3 Fundamentals of Mesoscale Simulation Methods
- 4 Fundamentals of Crystal Plasticity Finite Element Method
- 5 Fundamentals of Computational Thermodynamics and the CALPHAD Method
- 6 Fundamentals of Thermophysical Properties
- 7 Case Studies on Steel Design
- 8 Case Studies on Light Alloy Design
- 9 Case Studies on Superalloy Design
- 10 Case Studies on Cemented Carbide Design
- 11 Case Studies on Hard Coating Design
- 12 Case Studies on Energy Materials Design
- 13 Summary and Future Development of Materials Design
- Book part
- Index
- Plate Section (PDF Only)
- References
12 - Case Studies on Energy Materials Design
Published online by Cambridge University Press: 29 June 2023
Book contents
- Computational Design of Engineering Materials
- Computational Design of Engineering Materials
- Copyright page
- Dedication
- Contents
- Foreword
- Preface
- Acknowledgments
- 1 Introduction
- 2 Fundamentals of Atomistic Simulation Methods
- 3 Fundamentals of Mesoscale Simulation Methods
- 4 Fundamentals of Crystal Plasticity Finite Element Method
- 5 Fundamentals of Computational Thermodynamics and the CALPHAD Method
- 6 Fundamentals of Thermophysical Properties
- 7 Case Studies on Steel Design
- 8 Case Studies on Light Alloy Design
- 9 Case Studies on Superalloy Design
- 10 Case Studies on Cemented Carbide Design
- 11 Case Studies on Hard Coating Design
- 12 Case Studies on Energy Materials Design
- 13 Summary and Future Development of Materials Design
- Book part
- Index
- Plate Section (PDF Only)
- References
Summary
Chapter 12 shows strategies to design hydrogen storage materials (example LiBH4) and Li-ion batteries (example LixMn2O4 spinel cathode) through computations. The first case shows that the dehydrogenation of LiBH4 and the role of catalysts could be understood by first-principles (FP) calculations, thermodynamic modeling, and ab initio molecular dynamics simulations. CALPHAD calculations reveal phase relations and decomposition reactions for the targeted systems. Further understanding of LiBH4 decomposition is generated by FP calculations associated with formation and migration of lattice point defects. The second case aims at understanding the performance of Li-ion batteries from a comprehensive composition-structure-property relationship. The key factors (energy density, cyclability and safety) determining the performance of the battery can be evaluated by cell voltage, capacity, electrochemical stability, extent of Jahn-Teller distortion, thermodynamic stability, and extent of oxygen gas release. All these properties are obtained by combining FP calculations with CALPHAD calculations.
Keywords
- Type
- Chapter
- Information
- Computational Design of Engineering MaterialsFundamentals and Case Studies, pp. 402 - 432Publisher: Cambridge University PressPrint publication year: 2023
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