計算材料學
Computational Design of Materials
| 節 | 週一 |
|---|---|
2 09:00–09:50 | 計算材料學 CY201 3 節連堂 |
3 10:10–11:00 | |
4 11:10–12:00 |
* 根據陽明交大上課時間表所列
Many versatile and powerful codes are available to serve the practitioner. However, it remains a challenging task to design a suite of calculations that can meaningfully represent a given physical property and avoids computational artifacts. This course aims to provide the background and an extensive set of examples of how computational methods are applied to modern design of materials for a desired functionality. The methods span multi-length and time scales, including first-principles approaches, molecular dynamics simulations, and continuum elasticity theory. The examples will include problems related to mechanical strength, energy conversion/storage, catalysis, epitaxial growth, and doping in electronic and photonic devices. After taking this course, hopefully students are able to: Apply computational methods, such as first-principles approaches, molecular dynamics simulations, stochastic methods, and continuum elasticity theory, to conduct modern design of materials; Effectively design materials for the desired functionality; Design experimental studies of materials to yield better insights; Interpret experimental data based on related theoretical modeling and simulations.
http://www.jyhuang.idv.tw/Comp Design of Maters.aspx 近代物理(或量子力學、固態物理)、應用(或工程)數學等
Students must actively participate the lectures and discussions. The overall performance of a student will be evaluated by two homeworks (40%) and the final project (60%) she or he completes as a team effort. Projects combining experimental data and simulations are particularly encouraged.
- 1. Principles of computational materials design
- 2.Computational design of materials for desired mechanical properties
- 3. Computational design of semiconductor systems
- 4. Computational design of metal systems
- 5. Computational design of catalytic materials
- 6. Computational Design of Clean Energy-related Materials
- 7. Project Presentation Session of Students
| 週次 | 主題 |
|---|---|
| 第 1 週 | 1. Principles of computational materials design) 1.1 Kohn-Sham density functional theory 1.2 Classical and ab initio molecular dynamics 1.3 Nudged elastic band method for atomistic rate processes |
| 第 2 週 | 1. Principles of computational materials design) 1.1 Kohn-Sham density functional theory 1.2 Classical and ab initio molecular dynamics 1.3 Nudged elastic band method for atomistic rate processes |
| 第 3 週 | 1.4 Kinetic Monte Carlo simulations 1.5 Multi-scale materials modeling: sequential approaches 1.6 Multi-scale materials modeling: concurrent approaches |
| 第 4 週 | 2. Computational design of materials for desired mechanical properties 2.1 Ab initio elasticity of single-crystal solids 2.2 Superhard materials 2.3 Modeling Brittle and Ductile Behavior of Solids |
| 第 5 週 | 2. Computational design of materials for desired mechanical properties 2.1 Ab initio elasticity of single-crystal solids 2.2 Superhard materials 2.3 Modeling Brittle and Ductile Behavior of Solids |
| 第 6 週 | 3. Computational design of semiconductor systems 3.1 Fabrication of ordered semiconductor quantum dots 3.2 Interface control of semiconductor multilayers 3.3 Bandgap engineering of low-dimensional semiconductors |
| 第 7 週 | 3.4 Doping control of oxide semiconductors for energy applications 3.5 Diluted magnetic semiconductors (DMS) |
| 第 8 週 | 2. Computational design of metal systems 2.1.1 Jellium model 2.1.2 Effective Medium Theory 2.1.3 Embedded Atom Model 2.2 Magic Clusters 2.3 Metal wires 2.4 Quantum size effects of metallic films and alloys 2.5 Plasmonic materials and Metamaterials |
| 第 9 週 | 2. Computational design of metal systems 2.1.1 Jellium model 2.1.2 Effective Medium Theory 2.1.3 Embedded Atom Model 2.2 Magic Clusters 2.3 Metal wires 2.4 Quantum size effects of metallic films and alloys 2.5 Plasmonic materials and Metamaterials |
| 第 10 週 | 4. Computational design of catalytic materials 4.1 Fundamentals of catalysis |
| 第 11 週 | 4. Computational design of catalytic materials 4.1 Fundamentals of catalysis |
| 第 12 週 | 4.2 d-band theory of surface catalysis 4.3 Photocatalysis 4.4 Novel quantum materials for environmental cleanup |
| 第 13 週 | 6. Computational design of Clean Energy-related Materials 6.1 Ab initio design of photovoltaic materials 6.2 Solid Ion Conductors for Fuel Cells: 6.2a Proton transport through perovskite oxides (ABO3) |
| 第 14 週 | 6.2b Oxide-ion transport through apatite silicates 6.2c Cathode Materials for Lithium Batteries 6.3 Photocatalysis, Water splitting, and Hydrogen Storage Materials 6.4 Thermoelectric Materials and Applications |
| 第 15 週 | 6.2b Oxide-ion transport through apatite silicates 6.2c Cathode Materials for Lithium Batteries 6.3 Photocatalysis, Water splitting, and Hydrogen Storage Materials 6.4 Thermoelectric Materials and Applications |
| 第 16 週 | Project Presentation Session of Students: I |
| 第 17 週 | Project Presentation Session of Students: II |
| 第 18 週 | Project Presentation Session of Students: III |
Following books are helpful for references: 1. Density-Functional Theory of Atoms and Molecules, Robert G. Parr, Weitao Yang (Oxford University Press, 1989). 2. Atomic and Electronic Structure of Solids, Efthimios Kaxiras (Cambridge University Press, 2003). 3. Introduction to Surface Chemistry and Catalysis, Gabor A. Somorjai (Wiley, 1994). 4. Introduction to Nanoscience, Steve Lindsay (Oxford University Press, 2010). 5. Nano Mechanics and Materials: Theory, Multiscale Methods, and Materials, Wing Kam Liu, Eduard G. Karpov, Harold S. Park (Wiley, 2006).