327-0508-00L  Simulation Techniques in Materials Science

SemesterAutumn Semester 2018
LecturersC. Ederer
Periodicityyearly recurring course
Language of instructionGerman

AbstractIntroduction to simulation techniques that are relevant for material science. Simulation methods for continua (finite differences, finite elements), mesoscopic methods (cellular automata, mesoscopic Monte Carlo methods), microscopic methods (Molecular Dynamics, Monte-Carlo simulations, Density Functional Theory).
ObjectiveLearn techniques which are used in the computer-based study of the physics of materials; Obtain an overview of which simulation techniques are useful for which type of problems; develop the capability to transform problems in materials science into a form suitable for computer studies, including writing the computer program and analyzing the results.
Content- Modeling and simulation techniques in materials science.
- Simulation methods for continua (finite differences, basic idea of finite elements).
- Mesoscopic methods (Cellular automata, phase-field models, mesoscopic Monte Carlo methods).
- Microscopic methods (Molecular dynamics, Monte-Carlo simulation for many-particle systems, basic idea of density functional theory).
Literature- R. Lesar, Introduction to Computational Materials Science (Cambridge University Press 2013).
- D. Frenkel and B. Smit, Understanding Molecular Simulations (Academic Press 2002).
- M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon Press, 1987).
- D. Raabe, Computational Materials Science (Wiley-VCH 1998).