Despite belonging to the class of very hard materials and thus offering a high potential for applications, detailed knowledge of the structure of boron carbide is limited due to the very similar neutron and x-ray scattering cross sections of the constituent atoms and the complexity of the crystal structure. 

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At the same time, this complexity is a severe obstacle to mapping out the full energy landscape with the help of comprehensive ab initio calculations.

 

The present application note describes how a combination of ab initio calculations based on density functional theory (DFT) with a universal cluster expansion approach allows to resolve the issue and allow for a deeper understanding of the chemical bonding of this exciting material.