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Identical coursesMaterials Modelling and Simulation Techniques (B-KUL-H0S49A)
Cannot be taken as part of an examination contract
Seveno David (coordinator) | Bönisch Matthias | Seveno David Aims
The students have an overview over a series of commonly used modelling and simulation techniques. They are familiar with the underlying physical, mechanical and mathematical principles and are aware of the resulting possibilities and limitations of the different techniques. Eventually, they can assess their suitability for a given problem. The students have developed an attitude of good practice and critical evaluation of models and simulations which includes clear statements on assumptions inherent to the chosen representation of the real system and the chosen technique, an appropriate formulation of the boundary conditions, and efforts to validate the simulations at the hand of experimental results. For simple cases, the students are able to formulate given problems in the framework of given simulation software. They are not expected to become independent users of this simulation software.
Previous knowledge
Fundamentals of materials science as taught in the courses "Structuurgenese van materialen" ("Structures and Microstructures of Materials"), "Thermodynamics and Kinetics of Materials", "Mechanisch gedrag van materialen" ("Continuum Modelling of the Mechanical Reponse of Materials"), basic knowledge and capacities in numerical mathematics.
Is included in these courses of study
- Master in de ingenieurswetenschappen: materiaalkunde (programma voor industrieel ingenieurs of masters industriële wetenschappen - aanverwante richting) (Leuven) 120 ects.
- Master in de nanowetenschappen, nanotechnologie en nano-engineering (Leuven) 120 ects.
- Master of Nanoscience, Nanotechnology and Nanoengineering (Leuven) 120 ects.
- Courses for Exchange Students Faculty of Engineering Science (Leuven)
- Master in de ingenieurswetenschappen: materiaalkunde (Leuven) 120 ects.
- Master of Materials Engineering (Leuven) 120 ects.
- EIT-KIC Dual Degree Tracks in Sustainable Materials Engineering (Leuven) (EIT-KIC Dual Degree Track in Sustainable Materials Engineering: Option Materials Development (Leuven - Milano)) 120 ects.
- EIT-KIC Dual Degree Tracks in Sustainable Materials Engineering (Leuven) (EIT-KIC Dual Degree Track in Sustainable Materials Engineering: Option Sustainable Materials (Leuven - Grenoble)) 120 ects.
- EIT-KIC Dual Degree Tracks in Sustainable Materials Engineering (Leuven) (EIT-KIC Dual Degree Track in Sustainable Materials Engineering: Option Sustainable Materials (Leuven - Leoben)) 120 ects.
- EIT-KIC Dual Degree Tracks in Sustainable Materials Engineering (Leuven) (EIT-KIC Dual Degree Track in Sustainable Materials Engineering: Option Sustainable Materials (Leuven - Trento)) 120 ects.
- Erasmus Mundus Master of Science in Nanoscience and Nanotechnology (Leuven et al) 120 ects.
Activities
4.2 ects. Materials Modelling and Simulation Techniques: Lecture (B-KUL-H0S49a)
Content
After a brief introduction into fundamental aspects of representing real systems in models, a couple of widely used modelling and simulation techniques are discussed following the length and time scales at which they operate. Molecular Dynamics is introduced as a prototype of nanoscopic modelling stressing the importance of force fields throught some case studies. Monte Carlo, Cellular Automata, Lattice Boltzmann and Phase Field Modelling are discussed as examples of kinetic modelling that can be applied to mesoscopic phenomena such as crystallization, re-crystallization, grain growth, solid-solid phase transitions or fluid flow. Finally, the Finite Element Method is introduced as an example of a method that discretizes and solves a continuum problem described in terms of differential equations and applied to mechanical behaviour of materials.
General introduction: motivation of multiscale modelling as an efficient engineering tool, motivation of the specific scales and techniques.
Nanoscale:
Session 1:
- Origins of Molecular Dynamics (Statistical Physics), importance, examples, history, perspectives.
- Basics of MD I (eq. of motions, time integration, force calculation from LJ potentials, ensemble, numerical issues, etc.)
Sessions 2 & 3:
- Basics of MD II (setting up simulations, periodic boundary conditions, thermostat, barostat, time step)
- Properties (diffusion, stress, strain, cracks)
Sessions 4 & 5:
- Forcefields for polymers, biopolymers
- Forcefields for metals, nanoparticles
- Reactive forcefields
Session 6:
- Coarse-graining
Mesoscale:
Session 7:
- Kinetic Monte Carlo (basics, typical applications, shortcomings/strong points)
Session 8:
- Cellular Automata (basics, typical applications, shortcomings/strong points)
Session 9:
- Phase Field Method (basics, typical applications, shortcomings/strong points)
Session 10:
- Lattice Boltzmann Method (basics, typical applications, shortcomings/strong points)
Session 11:
- Case study III: Mesoscale modelling of grain boundary movement (namely grain growth and recrystallization; application and comparison of different techniques)
Session 12:
- Case study IV: Mesoscale modelling of fluid flow and solidification (application and comparison of different techniques)
Macroscale
Session 13:
- Introduction to the Finite Element Method (heat transport problem as an example, discretization, element types, initial and boundary conditions)
Session 14:
- Application to Solid Mechanics: linear elasticity (displacements and forces at nodes, stiffness matrix of an element)
Session 15:
- Application to Solid Mechanics: ideal plasticity and coupling with heat transport
Session 16:
- Pre- and postprocessing (meshing, error estimates, visualization and interpretation of results)
Session 17:
- Case study V: a thermoelastic problem
Session 18:
- Case study VI: challenges in FE modelling of forming operations, available FEM packages
Course material
Slides, notes and articles provided by the lecturers.
1.8 ects. Materials Modelling and Simulation Techniques: Exercises (B-KUL-H0S50a)
Content
Session 1: Modelling cellulose (TINKER)
Session 2: Predicting Stress-Strain curves for CNTs and graphene (LAMMPS)
Session 3: Grain growth (implementation and use of a kinetic Monte Carlo, phase field or cellular automata code and validation)
Session 4: Solidification, diffusion and fluid flow (phase field and/or lattice Boltzmann)
Session 5: Transport of heat and/or matter (FEM)
Session 6: Beam bending (FEM)
Course material
Handouts and available software packages.
Format: more information
Solving problems using given software implementations of the different types of models.