| Literatur |
Programming
any book on the chosen high-level language
Numerical recepieses in C (Fortran)
References on Molecular Dynamics simulation technique
Dierk Raabe, Computational materials science: the simulation of materials, microstructures and properties (Wiley-VCH: Weinheim, 1998)
W.G. Hoover, Computational statistical mechanics (Elsevier: Amsterdam, New York, 1991)
K. Binder, Monte Carlo and molecular dynamics simulations in polymer sciences (Oxford University Press: Oxford, New York, 1995)
M. Rappaz, M. Bellet, M. Deville, Numerical Modeling in Materials Science and Engineering, Springer, Berlin 2003
T. Huckle, S. Schneider, Numerische Methoden: Eine Einführung für Informatiker, Naturwisschenschaftler, Ingenieure und Mathematiker, Springer, 2006.
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| Lerninhalte |
Content:
The lecture course is focused on numerical methods in Materials Science. The following problems will be tackled:
- Data analysis: zero-value problem; interpolation; fitting of the data (LSM)
- Finite Differences’ Method: principles; stability; examples
- Finite Element Method: principles and examples
- Monte Carlo simulation: random numbers; random walk; thermodynamics
- Atomistic simulation: objects; methods; scales; times
- Practical example in atomic simulation:
Interatomic potentials: types; development; fitting
Molecular statics: Properties (structure; elastic; thermal expansion; point defects); Pure metals and ordered compounds: point defects; formation energies and entropies; migration energies and entropies
Molecular dynamics: velocity integration; ensembles (NVE, NVT, NPT)
examples: lattice calculations; point defects; diffusion |
eG