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.
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How soft is your nanomaterial?. Nature 477, 513 (2011). https://doi.org/10.1038/477513a