A study on Li-Ion Conduction Mechanism of Superionic Thioantimonate Argyrodite Solid Electrolytes via Machine Learning Interatomic Potential = 머신러닝 포텐셜 기반 고이온전도 황화안티모네이트 아지로다이트 구조 고체전해질 내 리튬 이온 전도 메커니즘 연구

목차 (Table of Contents)

• ABSTRACT ........................................................................................................................... i
• 국문 초록 ..............................................................................................................................ii
• PREFACE.............................................................................................................................. v
• CHAPTER 1. INTRODUCTION .......................................................................................... 1
• 1.1 Argyrodite Solid Electrolytes ................................................................................ 1
• 1.2 Machine Learning Interatomic Potentials (MLIPs) ............................................... 3
• CHAPTER 2. COMPUTATIONAL METHOD ................................................................... 5
• 2.1 First-Principles Calculations.................................................................................. 5
• 2.2 AIMD Calculations................................................................................................ 5
• 2.3 Training Data ......................................................................................................... 6
• 2.4 Model Training ...................................................................................................... 6
• 2.5 Ionic Conductivity Calculations ............................................................................ 9
• 2.6 Li Site Classification.............................................................................................. 9
• 2.7 Li Density of Atomic States (DOAS) .................................................................. 10
• CHAPTER 3. DISCUSSION .............................................................................................. 11
• 3.1 Argyrodite Structure ............................................................................................ 11
• 3.2 Moment Tensor Potential (MTP) Model ............................................................. 14
• 3.3 Li-Ion Behavior in Si-Substituted Li SbS I ......................................................... 20
• 65
• 3.4 Ionic Conduction Mechanism .............................................................................. 27
• 3.5 Li-Ion Behavior in Ge-Substituted Li SbS I........................................................ 38
• 65
• 3.6 Distinct Effects of Si and Ge ............................................................................... 46
• 3.7 Co-Doping Strategy ............................................................................................. 52
• viCHAPTER 4. CONCLUSION ............................................................................................ 57
• REFERENCES .................................................................................................................... 59
• SUPPLEMENTARY MATERIALS ................................................................................... 65
• A. Supplementary Figures ......................................................................................... 65