Materials Discovery: from Exploration towards Design

Objetivo

Crystalline inorganic materials underpin key technologies and their discovery enables new scientific directions across fields. Their stability is determined by their composition and structure, which also dictate properties. New compositions can be designed and made by modifying known materials while retaining their original structures, allowing property tuning.

The situation is wholly different if we wish to access a new structure, rather than modify a known one, because we cannot reliably predict stable compositions with structures beyond current knowledge. Today, materials with new structures are not designed but discovered by exploratory synthesis, which is slow. We need to better understand where in the vast chemical space these materials with new structures are located to benefit from their properties.

Using the unique structure and associated ion transport mechanism of a recently discovered lithium conductor, we formulate a design hypothesis: build unique ionic structures from multiple anions arranged in the unconventional packings adopted by intermetallics and the resulting cation distributions. Because this incorporates structural understanding into materials design, it will accelerate the identification of compositions with new structures and thus their synthesis.

We will develop computational tools to locate these new structures in chemical space by defining where they are energetically competitive with known structures and conventional (such as close) packings, and create synthetic pathways to access them. The diversity and novelty of the resulting synthesised structures will strengthen such design by increasing understanding, connecting structure to properties in new ways and creating predictive tools of greater generality. This synergically growing capability will broaden the scope of the chemistry and associated property control beyond lithium transport, demonstrating the transition from discovery by exploration to discovery by design.