FSH3141 Multi-scale Modeling of Nuclear Materials

The students should have an MSc in the field of physics or materials science.

Knowledge about the crystallographic structure of materials is needed for this class. A good material physics comprehension is also of great help.

Knowledge of principles such as diffusion, phase diagrams and electronic structure is also useful.

The students will use the theoretical and practical background given in leactures and computer exercises in order to solve an original problem in the form of a project. 

The teacher-led parts of the course consist of 7 lectures and 4 computer labs. The lectures are intended to last two hours.

1. Stakes and current possibilities of materials modeling

2. Damage mechanisms and influence of radiation

3. Density Functional Theory

4. Molecular dynamics and interatomic potentials

5. Kinetic Monte-Carlo and Rate theory – part 1

6. Kinetic Monte-Carlo and Rate theory – part 2

7. Linking techniques and introduction to further methods and techniques of interest

Each lab exercise is intended to take four hours. The students can choose, with the aid of the teacher, a

system they wish to model, provided that the needed resources are available.

1. Computer lab 1: application of Density Functional Theory

2. Computer lab 2: application of Molecular Dynamics

3. Computer lab 3: application of the Kinetic Monte-Carlo method

4. Computer lab 4: application of Rate Theory

The current and future nuclear industries are significantly impacted by the evolution of materials under irradiation conditions. Irradiation effects such as swelling, embrittlement and creep place strong limits on the lifetime of the structural materials and other components. With the development of the fourth generation nuclear reactor systems and nuclear fusion, the problems are amplified due to the strong presence of fast neutrons. Experiments on nuclear materials are expensive and time consuming, thus making reliable simulations and modeling an important part of the solution.

After this course, the students should be able to

1. describe, and when pertinent compare, different simulation techniques. The students should also be able to create a scheme using several of these techniques to cover a wider range in time and space.
2. apply each of the simulation techniques presented in the class for basic cases, using the computer codes provided. Additionally, they should be able to solve more complex problems using their previous knowledge in materials theory.
3. explain the limitations of the techniques and to select the one which is the most adapted to a specific problem. The students should be able to analyze their results and explain how they could be improved. They should know where to look for information about advanced simulation methods that will not be covered in this class.
4. present their results in the form of a presentation during a seminar and in the form of a report. They should be able to distinguish the most important points to present orally while giving more details in the written report. A clear scientific organization is expected for both media.