International school on modelling of irradiation damage

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Programme

Day 1

General Introduction and Finite Elements

• FE in materials science
• What can the FE technique do for us?
• Computational electrochemistry
• Polycrystalline materials modelling

Fracture Toughness models (FT)

• The general context of fracture studies
• Homogenisation applied to metallic materials
• Fracture properties, effects of irradiation
• Local approach to fracture

Complement to FT and FE Demo

• Reactor pressure vessel integrity assessment
• Comsol Multiphysics Demo

Day 2

Dislocation Dynamics (DD)

• Dislocation dynamics in the context of a multiscale modelling approach
• Plasticity under irradiation
• Dislocation dynamics and micromechanical models of plasticity
• Dislocation dynamics simulation of clear band chanelling in FCC metals

cont. DD and Microstructure Evolution (ME)

• Transition from the atomic-scale to dislocation dynamics
• Microstructure evolution models in the context of a multiscale modelling approach
• Fundamentals of rate theory and examples of applications

Code demonstration

• Integration in PERFECT I (toughness module & corrosion module)
• Participants divided in small groups attend demos of toughness module, DD and RT codes

Day 3

cont. ME and Molecular Dynamics (MD)

• Monte Carlo models in the context of a multiscale modelling approach
• Fundamentals of Object kinetic Monte Carlo and comparison with rate theory
• AKMC and MMC for phase transformations and microstructure evolution: Principles and application
• Molecular dynamics in the context of a multiscale modelling approach
• Introduction to molecular dynamics

Day 4

cont. Molecular Dynamics (MD)

• MD simulation of displacement cascades
• Displacement cascade simulation: the binary collision approximation of MD
• MD study of point-defects and their clusters
• MD study of dislocations and their interaction with defects

Density functional theory and potentials (DP)

• Density functional theory in the context of a multiscale modelling approach
• Fundamentals of DFT and its application to radiation damage defects in pure elements and alloys
• Development of interatomic potentials for MD simulations based on DFT

Day 5

Code demonstration

• Integration in PERFECT II: RPV-2 and INTERN-1
• Participants divided in small groups attend demos of KMC, MD and DFT codes, as well as RPV-2 & INTERN-1, etc