Computational Methods in Materials Science

Lecturers: Prof. Herr, Prof. Krill, Dr. Simon

First lecture: Thursday, 19 October 2017, 10:15 a.m.–12:00 noon, in classroom 45.2.102 (Uni West)




  • Modelling in materials science
  • Numerical solution of differential equations

Finite element (FE) method

  • Introduction and fundamentals
  • Linear variational functions
  • Applications in one dimension
  • General finite-element approach
  • Examples

Phase-field models

  • Introduction
  • Allen-Cahn model
  • Energy functional
  • Numerical solution methods
  • Application to grain growth

Molecular Dynamics

  • Introduction: statistical mechanics
  • Interatomic potentials
  • Equations of motion, integration
  • Correlation functions
  • Examples
  • Introduction to the MD Lab

Monte Carlo methods

  • Introduction
  • Metropolis Monte Carlo algorithm
  • Ising model
  • Resident time algorithm, diffusion


  • M.M. Wolfson, G.J. Pert: An Introduction to Computer Simulation (Oxford, 1999)
  • D. Raabe: Computational Materials Science (Wiley-VCH, 1998)
  • S.E. Koonin, D.C. Meredith: Computational Physics (Addison-Wesley, 1990)
  • D.C. Rapaport: The Art of Molecular Dynamics Simulation ( Cambridge, 2004)

Timetable Lecture/Computer Lab

The computer lab is an integral part of this module. The lab will take place in two different locations:

• Lab sessions "Simon": MAC-Pool, Room U.41, Helmholtzstrasse 18 (map)

• Lab sessions "Krill" and "Herr": PC-Pool 10, Room 45.2.104 (Uni West)

Each lab session will be held on a Thursday afternoon from 13:00 to 16:00 (1:00–4:00 p.m.); all lectures are given on Thursday mornings from 10:15 to 12:00 in classroom 45.2.102 (Uni West). Consult the web site for the Finite Element method section of the course for additional information regarding the location of the labs offered by Dr. Simon and colleagues.

During the computer labs, you will use your KIZ account, so please make sure that you have enough file space available.

You will prepare (short!) lab reports for each of the three lab parts ("Simon," "Krill" and "Herr") separately. The lab reports are due two weeks (at the latest) following the last lab session for each part (note that the last report is due before the final exam). Include a short description of the techniques used, answer all questions posed in the laboratory instructions and show some of your own results for each task; the length of each report should be 6 to 10 pages, submitted preferably in electronic form (pdf format only).


Schedule for WS 2017/2018

30.11.2017no lectureno lab
21.12.2017no lectureno lab
15.02.2018no lectureno lab