Novel Materials

Pillar 1 — Design and Discovery of Novel Materials. This pillar is dedicated to two phase II projects that have shown significant scientific and economic impact — metal-organic frameworks and alloys for additive manufacturing.

Recent developments in materials science and chemistry have created a problem of luxury: we can conceive of many more materials than we can ever imagine synthesizing and testing. Finding the optimal material for any particular application has therefore become increasingly difficult.

We think that identifying the highest-performing materials for a specific application will likely be achieved only by the adroit combination of high-throughput first-principles computations, theory and simulation, and machine learning, guiding experimental teams towards the most promising materials. To this end, we are building on the experience gained in MARVEL's phases I and II to develop a general framework for guiding experimental efforts in material discovery and creation. We are developing this framework in the areas of nanoporous materials (e.g., metal-organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, etc.) and multicomponent metal alloys (traditional dilute and, especially, new high-entropy alloys). Both topics have immense promise for applications but pose the challenge of a vast composition space. The computational methods developed in phase III will therefore have a significant impact.

The project is led by William Curtin and Berend Smit.