Phelma Formation 2022

Modélisation avancée pour les matériaux - 4PMFAMM3

  • Volumes horaires

    • CM 8.0
    • Projet 0
    • TD 8.0
    • Stage 0
    • TP 0

    Crédits ECTS

    Crédits ECTS 1.5

Objectif(s)

This course offers an overview of two modelling methods at the atomic scale: the Monte Carlo method and Molecular Dynamics. After a reminder of some element of probability theory, statistical mechanics and dynamics, the principles governing the evolution of the system in the two theories are presented. In order to provide good understanding of the principles, some examples are provided during the lecture and the students are using two numerical programs (one for each method)..

Contact Guillaume PARRY

Contenu(s)

  • I) Monte Carlo Method
    • I-1) Introduction
    • I-2) About probabilities
    • I-3) The Monte Carlo method
    • I-4) Metropolis algorithm
    • I-5) An energetic model: Ising model
    • I-6) About random number generation
    • I-7) Kinetic Monte Carlo
  • II) Modecular Dynamics
    • II-1) Introduction
    • II-2) Interatomic interactions
    • II-3) Measuring quantities in MD
    • II-4) Time integration
    • II-5) Extended systems methods
    • II-6)Examples


Prérequis

Teaching methods : 10hs of lectures and Computer sessions
Language : English

Contrôle des connaissances

Semestre 8 - L'examen existe uniquement en anglais 

Project:

  • modelling a physical system using MC method, with Python programming langage.
  • Write a report.
    The evaluation is based on the report + the work during the projects sessions.


Rapport 100%

Informations complémentaires

Le cours vaut 2.0 ECTS pour les étudiants du cursus UE Outils de modélisation et appli

Semestre 8 - Le cours est donné uniquement en anglais EN
Cursus ingénieur->Filière AM->Semestre 8
Cursus ingénieur->Cursus Internationaux->Semestre 8

Bibliographie

  • Raabe D., Computational Materials Science Wiley-VCH,1998
  • Allen M.P. & Tildesley D.J., Computer Simulation of Liquids, Oxford Science Publication, Clarendon Press, Oxford, 1989
  • Daan F. & Smit B., Understanding Molecular Simulation : from Algorithms to Applications Academic Press, 1996
  • Bulatov V.V. & Cai W., Computer Simulations of Dislocations, Oxford University Press, 2006