Measuring Simplicity

Quantifying and understanding the structures of amorphous materials can be difficult, because they don’t have the long-rage periodicity we rely on to understand the structures of crystals. In this paper, we extend the ideas of our previous work by introducing the concept of ‘structural simplicity’ in the context of amorphous materials. We also show that structural simplicity can be quantified, and give two easily calculated geometric measures of simplicity. These methods could prove useful for both understanding and determining the structures of amorphous materials.

Figure: A single a-Si configuration, with atoms colored according to 3 measures of their local simplicity: a) INVERT (PDF) variance, b) spherical harmonic variance and c) local symmetry.

A very insightful highlight article featuring this work was published in Materials Views.