Modeling Numerical Modelling for Materials Science - 5PMMMOD0

Goal(s)

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.

Content(s)

Lectures
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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

Project
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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.