Phelma Formation 2022

Modeling Numerical Modelling for Materials Science - 5PMMMOD0

  • Number of hours

    • Lectures 7.0
    • Projects 48.0
    • Tutorials 15.0
    • Internship 0
    • Laboratory works 0
    • Written tests 0


    ECTS 4.5


Provide the concepts of simulations at the atomistic and mesoscopic level in relation to the physical properties of materials. Standard numerical techniques for Engineers are a prerequisit. The set up of simulation projects supervised by researchers in the laboratories is preferred to favors the practice of the methods given during the lectures and offer the studients an oportunity to be in contact with research.

Contact Noel JAKSE



Introduction: relationships between scale of description and simulation methods.

* Molecular dynamics
* Particle dynamics
* Monte-Carlo

Interaction potentials and properties
* Pair potentials
* Many-body potentials
* EAM potentials

Advanced techniques
* Statistical ensembles
* Rare events
* Diffusion and kinetics
* Constraints

Simulation of physical phenomena at various scales using appropriate methods (Molecular dynamics, particle dynamics, Monte-Carlo, cellular automata) in order to illustrate and practice the methods given during the lectures.



Semester 9 - The exam may be taken in french or in english FR EN

Project report + Oral defense

Rapport de projet + soutenance

Additional Information

This course brings 6.0 ECTS to students in UE Advanced Modeling tools for mate

Semester 9 - This course may be followed in french or in english  
Course list
Curriculum->Engineering degree->Semester 9
Curriculum->Apprentissage MEP->Semester 9
Curriculum->Internationals Cursus->Semester 9


  • D Frenkel, B. Smit Understanding Molecular Simulation Ed Academic Press 1996
  • J. M. Haile, Molecular dynamics simulation: Elementary methods Eds John Wiley and Sons Inc.
  • Raabe D., Computational Materials Science, Wiley-VCH, Weinheim, 1998.