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Modelling Materials

The future of the European industry is associated with a strong modelling capacity. An efficient modelling approach is needed to shorten the development process of materials-enabled products.

This brochure describes modelling of materials, their properties and use in industrial applications illustrated by FP7 Industrial Technologies NMP Materials projects. It does not require prior knowledge of the subject. It is written for anybody interested. It contains no equations. The brochure is to provide insight into the work of the modellers and help the reader to see the models as more than mere “black boxes”.

This brochure shows that industry is a very active player both in modelling for production and in modelling research areas. Industry identifies the specifications for material properties and the modelling then finds which material composition can meet the specs and how production can be done. This Materials by Design approach has been supported during the last decade in the EU Framework Programmes.

Application areas of modelling span all industrial sectors. The bulk of the projects are applying existing models to new materials, which shows that the current state of the art of modelling can be characterised as "mature".

Version 3 of the brochure is more precise on the definition of the model types. The types are defined according to the entity whose behaviour the models describe:

  • Electronic models describe the behaviour of electrons and with these models properties of atoms can be simulated.
  • Atomistic models describe the behaviour of atoms and with these models properties of molecules can be simulated.
  • Mesoscopic models describe the behaviour of nanoparticles and with these models fine material properties can be simulated.
  • Continuum models describe the behaviour of unit cells and with these models macro-properties of materials can be simulated.

Especially the notion “meso-scopic model” (not meso-scale application) is documented in Chapter 3.


Materials Modelling: Where do we want to go?
First report of the European Materials Modeling Council

Available in English


What makes a material function? Let me compute the ways…
Modelling in FP7 NMP Programme - Materials projects

Third version May 2014

Available in English