308.882 Atomistic Materials Modelling
Diese Lehrveranstaltung ist in allen zugeordneten Curricula Teil der STEOP.
Diese Lehrveranstaltung ist in mindestens einem zugeordneten Curriculum Teil der STEOP.

2018W, VO, 2.0h, 3.0EC


  • Semesterwochenstunden: 2.0
  • ECTS: 3.0
  • Typ: VO Vorlesung

Ziele der Lehrveranstaltung

  • To encourage material scientists to use modelling as a complementary technique.

  • To provide a basic overview of various modelling techniques on all scales.

  • To demonstrate the possible synthesis between experiment and simulation.

  • To deepen the insight into atomistic approaches including DFT, molecular dynamics and Monte Carlo.

Inhalt der Lehrveranstaltung

  • 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

Weitere Informationen

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.



LVA Termine

Di.10:00 - 11:0002.10.2018GM 2 Radinger Hörsaal Vorbesprechung
Do.10:00 - 13:0011.10.2018Seminarraum BD 02C Vorlesung
Do.10:00 - 13:0018.10.2018Seminarraum BD 02C Vorlesung
Do.10:00 - 13:0025.10.2018Seminarraum BD 02C Vorlesung
Do.10:00 - 13:0008.11.2018Seminarraum BD 02C Vorlesung
Fr.10:00 - 12:0007.12.2018Seminarraum BD 03 Vorlesung
Do.10:00 - 13:0013.12.2018Seminarraum BD 02C Vorlesung


Von Bis Abmeldung bis
30.08.2018 00:00 28.11.2018 07:00 28.11.2018 00:00



Es wird kein Skriptum zur Lehrveranstaltung angeboten.


  • Basics of Materials Science, Physics and Chemistry