| 摘要 | 第3-5页 |
| Abstract | 第5-6页 |
| Chapter 1 Introduction | 第9-26页 |
| 1.1 Research background | 第9-10页 |
| 1.2 Current state of first-principle calculation studies of H behaviors in bcc and hcp transition metals | 第10-22页 |
| 1.2.1 Dissolution of H in bcc and hcp transition metals | 第10-16页 |
| 1.2.2 Diffusion of H in bcc and hcp transition metals | 第16-18页 |
| 1.2.3 Effect of H on the electronic properties of bcc and hcp metals | 第18-21页 |
| 1.2.4 Effect of H on the mechanical properties of bcc and hcp metals | 第21-22页 |
| 1.3 Significance of study | 第22-23页 |
| 1.4 Research objectives | 第23-24页 |
| 1.5 Main research content | 第24-26页 |
| Chapter 2 Materials and methods | 第26-30页 |
| 2.1 Materials | 第26页 |
| 2.2 Computational method | 第26-28页 |
| 2.3 Experimental methods | 第28-30页 |
| 2.3.1 Tensile tests | 第28-29页 |
| 2.3.2 Vickers Hardness test | 第29页 |
| 2.3.3 SEM | 第29-30页 |
| Chapter 3 First-principle calculation of solution and diffusion behaviors of H atom in bcc iron | 第30-48页 |
| 3.1 Crystal structure and stability of H atom in defect-free (2×2×2) bcc iron | 第30-32页 |
| 3.2 Stability of H atom inside a monovacancy of (2×2×2) bcc iron supercell | 第32-33页 |
| 3.3 Double H atom interaction in defect-free (2×2×2) bcc iron supercell | 第33-35页 |
| 3.4 Density of States of bcc iron without and with H atom | 第35-38页 |
| 3.5 Elastic properties of (2×2×2) bcc iron supercell without and with H atom | 第38-42页 |
| 3.6 The diffusion behavior of H atom in (2×2×2) bcc iron supercell | 第42-47页 |
| 3.6.1 The H atom diffusion paths and diffusion activation energy, Q | 第42-44页 |
| 3.6.2 The effect of H atom on self-diffusion characteristics of iron in (2×2×2) bcc iron supercell | 第44-47页 |
| 3.7 Brief summary | 第47-48页 |
| Chapter 4 First-principle calculations of trapping of multiple H atoms in a monovacancy of (2×2×2) bcc iron supercell | 第48-63页 |
| 4.1 Introduction to H-vacancy interactions | 第48-49页 |
| 4.2 Structure and energetics of mH+VA complexes in a monovacancy of (2×2×2) bcc iron supercell | 第49-54页 |
| 4.3 The electronic properties of (2×2×2) bcc iron supercell containing mH+VA complexes in a monovacancy | 第54-58页 |
| 4.3.1 Density of States | 第54-56页 |
| 4.3.2 Charge density distribution maps and atomic bond order analysis | 第56-58页 |
| 4.4 The elastic properties of (2×2×2) bcc iron supercell containing mH+VA complexes in a monovacancy | 第58-61页 |
| 4.5 Brief summary | 第61-63页 |
| Chapter 5 Experimental verification of First-principle calculation results | 第63-71页 |
| 5.1 The effect of H on the tensile properties of 40Cr steel | 第63-65页 |
| 5.2 The effect of H on hardness of 40Cr steel | 第65-66页 |
| 5.3 The effect of H on the fracture surface of 40Cr steel | 第66-69页 |
| 5.4 Brief summary | 第69-71页 |
| Conclusions | 第71-73页 |
| References | 第73-79页 |
| Acknowledgements | 第79-80页 |
| Resume | 第80页 |
