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Our engineering & Master degrees

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Modeling Numerical Modelling for Materials Science - 5PMMMOD0

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  • Number of hours

    • Lectures : 3.0
    • Tutorials : 11.0
    • Projects : 48.0
    ECTS : 6.0

Goals

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

Content

Lectures

Introduction: relationships between scale of description and simulation methods.

Algorithms

* 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

Practice

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.



Prerequisites

Tests

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

Project report.



Additional Information

Semester 9 - This course may be followed in french or in english  

Curriculum->Master RI EFM->Semester 9
Curriculum->Master RI FAME->Semester 9
Curriculum->Internationals Cursus->Semester 9
Curriculum->SIM->Semester 9
Curriculum->Degree Advanced Materials (AM)->Semester 9
Curriculum->Master RI AMIS->Semester 9

Bibliography

  • 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.

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Grenoble INP Institut d'ingénierie Univ. Grenoble Alpes