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TMM4162 - Atomistic Modeling of Materials Failure
New from spring 2010
Atomistic model
nanoindentation
Dynamic
fractureSilicon
Tensile testing on atomic scale
Crack tip mechanisms bcc- Fe
M J Buehler
TMM4162 - Atomistic Modeling of Materials Failure
New from spring 2010
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
Students will learn to design, set up, run and analyze atomistic simulations of engineering interest, and critically interpret
simulation results.
Recommended previous knowledge
General background from study programs at NT and IVT faculties. Interest for materials science and computational mechanics.
Instructurs
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
Seminar at NTNU
LEARNING FROM NATURE
Atomistic modeling - Nanomaterials – Bioinspired materials
19-20 April 2010
Professor Markus J Buehler, http://web.mit.edu/mbuehler/www/ , Lab for atomistic and
molecular mechanics, MIT, will visit NTNU and give lectures covering the following topics on
atomistic modeling: molecular bio-nanomechanics and material properties of biological protein
materials, biological
role and failure due to disease and injuries, biomimetic and bioinspired materials/structures.
The seminar is an integrated part of the topic TMM4162 Atomistic Modeling of Materials Failure
Co-organized by NTNU-NanoLab and Strategic Area Materials at NTNU
More detailed program will be developed
Monday 19 April
12-14 Markus
14-16 NTNU/others
19 Dinner
Tuesday 20 April
09-10 Markus
10-12 NTNU/others
12-13 Lunch
13-15 Markus
15-16 Wrap up
Fracture Mechanics Development Trends
continuum mechanics
K
-
nano
G -
FEM
multiscale modeling
CTOD
crack growth
constraint
two-parameter
many parameters
J
single parameter
From an atomistic view on fracture
to
Atomistic modeling of fracture
1920
2009
1 000 000 000 000 000 000
From LARGE Scale testing: 100MN and 10 minutes
to
Atomistic Mechanics: 10pN and 1 femtosecond