308.882 Atomistic Materials Modelling
This course is in all assigned curricula part of the STEOP.
This course is in at least 1 assigned curriculum part of the STEOP.

2019W, VO, 2.0h, 3.0EC


  • Semester hours: 2.0
  • Credits: 3.0
  • Type: VO Lecture

Learning outcomes

After successful completion of the course, students are able to understand advantages and pitfalls of various atomistic modelling techniques used in modern materials science. An important outcome is gaining the overview of typical problems to which these methods can be applied to.

Subject of course

  • Modelling in the context of Materials Science

  • Various length-scales, various methods

  • Continuum mechanics 1: FEM (from macro to meso-scale)

  • Continuum mechanics 2: Theory of dislocations and DDD (meso-scale)

  • Atomistic modelling: MD and MC (micro-scale)

  • Quantum mechanical world: DFT (nano-scale)

  • Practical aspects of DFT 1: equilibrium properties, phase stability, elasticity and alloying-related problems

  • Practical aspects of DFT 2: surface phenomena, thermodynamics, and EELS

Teaching methods

Lecture with interactive examples

Mode of examination


Additional information

The ultimate goal is to encourage Materials Scientists not to be afraid of modelling, and to take it as a complementary technique to experiments, thus gaining access to ¿the best of both worlds¿.

The course will start with defining a place for modelling in modern materials research. Subsequently, the main modelling techniques including Finite Element Method (FEM) in continuum mechanics, Discrete Dislocation Dynamics (DDD) and theory of dislocations, Monte Carlo (MC), Molecular Dynamics (MD), and quantum mechanical ab initio Density Functional Theory (DFT) will be presented. A particular stress will be paid to the underlying principles, which define to the areas of applicability (system size/length-scale, time-scale, temperature), and strengths and weaknesses of individual techniques.

The second part of the course will more closely focus on the Density Functional Theory, and a special attention will be paid to its practical use for Materials Science problems. It will be shown how the structural parameters can be optimised, demonstrated the difference (and importance) between chemical and dynamical stability of systems, and discussed possibilities of treating extended disordered systems. Other topics will include elasticity, surface related properties, thermodynamics, or electron and optical spectroscopies. All topics will be presented on examples, and will be critically discussed against experimental results.



Course dates

Thu14:00 - 15:0003.10.2019GM 2 Radinger Hörsaal - TCH prelimenary meeting
Thu13:00 - 15:0010.10.2019Seminarraum BD 02C lecture
Tue10:00 - 12:0015.10.2019Seminarraum BD 02C lecture
Thu10:00 - 12:0024.10.2019Seminarraum BD 02C lecture
Thu10:00 - 12:0007.11.2019Seminarraum BD 02C Vorlesung
Thu10:00 - 12:0014.11.2019Seminarraum BD 02C lecture
Thu10:00 - 12:0021.11.2019Seminarraum BA 02B lecture
Thu11:00 - 13:0028.11.2019Seminarraum BA 02B lecture
Thu10:00 - 12:0012.12.2019 - 23.01.2020Seminarraum Lehar 02 lecture
Fri10:00 - 12:0031.01.2020Seminarraum Lehar 02 Last hands-on session
Atomistic Materials Modelling - Single appointments
Thu03.10.201914:00 - 15:00GM 2 Radinger Hörsaal - TCH prelimenary meeting
Thu10.10.201913:00 - 15:00Seminarraum BD 02C lecture
Tue15.10.201910:00 - 12:00Seminarraum BD 02C lecture
Thu24.10.201910:00 - 12:00Seminarraum BD 02C lecture
Thu07.11.201910:00 - 12:00Seminarraum BD 02C Vorlesung
Thu14.11.201910:00 - 12:00Seminarraum BD 02C lecture
Thu21.11.201910:00 - 12:00Seminarraum BA 02B lecture
Thu28.11.201911:00 - 13:00Seminarraum BA 02B lecture
Thu12.12.201910:00 - 12:00Seminarraum Lehar 02 lecture
Thu09.01.202010:00 - 12:00Seminarraum Lehar 02 lecture
Thu23.01.202010:00 - 12:00Seminarraum Lehar 02 lecture
Fri31.01.202010:00 - 12:00Seminarraum Lehar 02 Last hands-on session

Examination modalities

oral open book examinatinon

Course registration

Begin End Deregistration end
05.09.2019 00:00 04.12.2019 07:00 04.12.2019 00:00



No lecture notes are available.

Previous knowledge

  • Basics of Materials Science, Physics and Chemistry