Study of materials at the atomic scale [ LMAPR2451 ]
5.0 crédits ECTS
30.0 h + 30.0 h
2q
| Teacher(s) |
Charlier Jean-Christophe ;
Gonze Xavier (coordinator) ;
|
| Language |
French
|
Place
of the course |
Louvain-la-Neuve
|
| Main themes |
Detailed presentation of simulation techniques valid for all kinds of materials (metals, semiconductors, ceramics, polymers). A series of exercices, tuned towards real materials, allows to apply, thanks to computers, the concepts developed in the Physics of Materials lectures.
|
| Aims |
On the basis of numerical simulations, the student learns to investigate materials at the time and space scales corresponding to electronic and molecular phenomena
|
| Content |
A.General presentation of simulation methods
(based on examples, one motivates the use of simulation techniques in material science : very brief, but exhaustive, presentation of different methods ; presentation of physical concepts connected to algorithmic and visualisation techniques, and relations with experimental data)
B.Classical molecular simulations
(empirical or semi-empirical interaction potentials ; molecular dynamics ; search for the equilibrium state ; damped dynamics ; canonical ensemble simulation ; thermostats)
C.Tight-binding simulations
(semi-empirical parametrisation of the hamiltonian ; resolution algorithms ; diagonalisation; recursion method)
D.Ab Initio simulations
(introduction to Ab Initio techniques ; elements of density functional formalism ; plane wave basis and pseudopotentials ; iterative algorithms ; vibrational properties)?
Methods :
The student learns to use different simulation softwares. Then, he/she chooses a topics, studies it, and write a report, that constitutes the main part of the evaluation.
D.Ab Initio simulations
(introduction to Ab Initio techniques ; elements of density functional formalism ; plane wave basis and pseudopotentials ; iterative algorithms)
E.Vibrational and optical properties : theory and simulation
(dielectric tensor, phonons, electronic excitations, photon-phonon interaction, non-linear effects)
|
| Other information |
MAPR 1491 (Supplements in Physics) or a similar course.
MAPR 1492 (Materials Physics) or a similar course.
|
Cycle et année
d'étude |
> Master [120] in Chemical and Materials Engineering
> Master [120] in Electrical Engineering
> Master [120] in Electro-mechanical Engineering
> Master [120] in Physical Engineering
|
Faculty or entity
in charge |
> FYKI
|
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