Course content

Understanding how materials fail has always been of great importance to enable and advance technologies. With the concept of nanotechnology we now start creating structures and technologies at the scale of single atoms, and atomistic modeling and simulation is becoming increasingly important in the engineering design process.
In recent years quantum mechanical based approaches have become more available for engineers because of effective calculation procedures and the rapid increase in computer power. The gap between continuum mechanics and first principle based models is decreasing, and it is now possible to perform calculations of materials with sufficient large volumes (millions of atoms) to represent typical deformation mechanisms.
The focus is on failure mechanisms related to fracture mechanics concepts of metals and ceramics, from a bottom-up perspective. Also other mechanical properties (elasticity, plasticity) and groups of materials (nano-materials, bio-materials) will be introduced.
The topics include basic molecular dynamics, atomistic analysis methods, interatomic potentials, multi-scale methods, basic fracture mechanics, deformation mechanisms (brittle fracture, dislocation mechanics, dynamic fracture), nanomechanical testing, modeling of nano-materials (carbon nanotubes, nanowires) and modeling of protein based bio-materials.
The subject includes hands-on computational projects. Students will learn how to link atomistic based multi-scale models of materials with engineering models and continuum theory.

Learning outcome

Knowledge:
- Advanced knowledge about fundamental theories for atomistic modeling of fracture.
- Advanced understanding of multiscale material modeling and testing.
- Knowledge within computations of atomistic and multiscale calculations on supercomputer clusters.

Skills:
- Perform atomistic calculations on supercomputers.
- Define calculation input parameters and analyze the results.
- Carry out Case in cooperation with other students and plan, perform and present the results.

General competence:
- General competence in atomistic and multiscale modeling and testing of materials failure.
- Good background for performing computations on supercomputers.

Learning methods and activities

Lectures and Project work with atomistic calculations. The lectures are in English when students who do not speak Norwegian take the course.

Compulsory assignments

• 5 exercises

Recommended previous knowledge

General background from study programs at NT and IVT faculties. Interest for materials science and computational mechanics.

Required previous knowledge

Professor Christian Thaulow, Professor Alex Hansen and Professor Markus J Buehler, MIT (intensive seminar with 6 lectures
Modeling Labs: PhD students Inga R Vatne and Christer H Ersland

Course materials

Primary text book: Buehler, M J "Atomistic Modeling of Materials Failure", Springer, 2008.
Journal papers and hand-out (power points) from every lecture, project description and computational programs.