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Complex materials for energy

Introduction

Théorie et simulation numérique 2We aim to model the thermal and mechanical properties of materials used in the energy field, with a generally complex atomic and chemical structure (multi-component alloys with varied phases from the crystallographic, chemical or magnetic point of view, high-entropy alloys, etc.), which are required to work under external solicitations that are sometimes aggressive (temperature, pressure, irradiation) and over long periods of time (ageing of steel).

These properties are essentially driven by the combined diffusion of chemical elements and crystalline defects, the modelling of which is still impossible using ab initio calculations alone.

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