Materials scientists would love to be able to construct materials through rational design rather than the centuries-old method of trial and error. Moritz to Baben and his colleagues at RWTH Aachen University in Germany have furthered this quest by developing a computational approach based on dividing nanomaterials into subunit cells, in which a unit is the repeating entity that makes up the crystal.

The authors use their method to predict the bulk moduli —or softness — of several composite nanomaterials, something that has previously been done only at a macroscopic level. They apply the approach to materials with metallic, covalent and ionic bonding.

Scripta Materialia 65, 735–738 (2011)