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Modality 3: Discovery of Missing Materials

Modality 3 applies to yet discovered, currently undocumented materials.

This approach is designed for a different class of problems: when the materials we would like to consider are simply undocumented standard compilations, i.e., they have not yet been made. Like the other two modalities, this one also involves a search space. But unlike Modalities 1 and 2, the steps involved in Modality 3 are:

  1. Calculate the stable crystal structure of a given hypothetical unknown material.

  2. Examine the relative energy of the most stable form with respect to any combination of its constituents—binary or ternary—determining if the structure will survive disproportionation.

  3. Examine the physical properties of some of the candidates, using the design principles described in step 1 of Modality 2. These "best of class" materials are then synthesized and characterized. (This is intimately connected to the work in Modality 2.) We have discovered 100 A2BX4 and 255 ABX materials that are predicted to be stable, but were undocumented in the existing literature.

Also check Modality 1 and Modality 2. The three modalities are a framework for the evolving application of inverse design.