307.510 Computational Materials Tribology
This course is in all assigned curricula part of the STEOP.
This course is in at least 1 assigned curriculum part of the STEOP.

2022W, VU, 2.0h, 3.0EC


  • Semester hours: 2.0
  • Credits: 3.0
  • Type: VU Lecture and Exercise
  • Format: Hybrid

Learning outcomes

After successful completion of the course, students are able to set up, perform, and evaluate simple to intermediate molecular dynamics simulations of tribological processes.

Furthermore, students will have obtained a broad overview of interface modeling techniques as well as in-depth knowledge of particle-based simulation approaches. 

Subject of course

  • Basics of Materials Tribology
  • Overview of Methods:
    FEM/BEM, Smooth Particle Hydrodynamics, Material Point Method,
    Molecular Dynamics, Reactive Potentials, ab-initio calculations, DFT;
    strengths and weaknesses of the approaches
  • Basics of atomistic modeling (potentials, boundary conditions, constraints, thermostatting, imposing kinematics)
  • System preparation (microstructure, molecular systems, combination of elements)
  • HPC cluster basics (VSC4); acquisition, compilation, and usage of open-source software
  • Discussion of several “archetypal” tribological simulations
  • Visualization, evaluation, data distillation

Teaching methods

Students attend the interactive lecture, which includes theoretical parts as well as “walk-throughs” on the VSC4 supercomputer. Once the basic modeling principles have been laid out, students install open-source software on their home computers, where they prepare simple molecular systems, run the simulations, and perform visualizations and evaluations.

Mode of examination




Course dates

Wed08:30 - 10:0012.10.2022 - 25.01.2023 (LIVE)Distance learning lecture
Computational Materials Tribology - Single appointments
Wed12.10.202208:30 - 10:00 Distance learning lecture
Wed19.10.202208:30 - 10:00 Distance learning lecture
Wed09.11.202208:30 - 10:00 Distance learning lecture
Wed16.11.202208:30 - 10:00 Distance learning lecture
Wed23.11.202208:30 - 10:00 Distance learning lecture
Wed30.11.202208:30 - 10:00 Distance learning lecture
Wed07.12.202208:30 - 10:00 Distance learning lecture
Wed14.12.202208:30 - 10:00 Distance learning lecture
Wed21.12.202208:30 - 10:00 Distance learning lecture
Wed11.01.202308:30 - 10:00 Distance learning lecture
Wed18.01.202308:30 - 10:00 Distance learning lecture
Wed25.01.202308:30 - 10:00 Distance learning lecture

Examination modalities

Oral questions about the content of the lecture, discussion of the problem solved in the exercise.

Course registration

Begin End Deregistration end
29.09.2022 12:00 31.10.2022 12:00


Study CodeObligationSemesterPrecon.Info
700 FW Elective Courses - Mechanical Engineering Elective


No lecture notes are available.

Previous knowledge

Audience: advanced students of mechanical engineering, physics, chemistry, or materials science

Suggested background: basics in solid state and statistical physics, chemistry, and scientific computing (Matlab or Python, etc.)


if required in English