Responsable(s) :

Emilie GAUDRY, Professeure, emilie.gaudry@univ-lorraine.fr

Lucile DEZERALD, Maître de conférences, lucile.dezerald@mines-nancy.univ-lorraine.fr 

Mots clés :

 Modeling - Density Functional Theory - Molecular Dynamics based on interaction potentials

Pré requis : Solid State Physics, Solid State Chemistry, Crystallography, Quantum mechanics, Statistical Physics, Thermodynamics

Objectif général : 

Different approaches of Modeling in materials science, in order to get the assets and limitations of different types of modeling

Programmes et contenus : 

Nowadays, material modeling is essential for designing new materials, as well as for predicting their properties. Numerical simulations can also give a detailed interpretation of experimental observations. To achieve these objectives, computations must be accurate enough and cover large length and time scales. In this lecture we propose an introduction to modeling methods at two different scales

- the atomic scale, based on density functional theory

- the molecular scale, with an approach based on empirical potentials adjusted to the experiment data and/or ab initio calculations.

Compétences : Material modeling

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