The amorphous state as a frontier in computational materials design

Abstract

One of the grand challenges in the physical sciences is to ‘design’ a material before it is ever synthesized. There has been fast progress in predicting new solid-state compounds with the help of quantum-mechanical computations and supervised machine learning, and yet such progress has largely been limited to materials with ordered crystal structures. In this Perspective, we argue that the computational design of entirely non-crystalline, amorphous solids is an emerging and rewarding frontier in materials research. We show how recent advances in computational modelling and artificial intelligence can provide the previously missing links among atomic-scale structure, microscopic properties and macroscopic functionality of amorphous solids. Accordingly, we argue that the combination of physics-based modelling and artificial intelligence is now bringing amorphous functional materials ‘by design’ within reach. We discuss new implications for laboratory synthesis, and we outline our vision for the development of the field in the years ahead.