# What are some materials discovered from first-principles calculations that ended up being incorporated in a commercial product?

High-throughput computational screening, inverse materials design, and advances in machine learning have really accelerated the pace in which we can identify novel materials for a wide range of applications, at least in an academic setting. What are some examples where the proposed material, or a clear variant of it, has been developed and used in the industry?

• – Nike Dattani May 1 '20 at 19:53
• The question reminds me that $C_{60}$ was first predicted, before being experimentally observed, however it wasn't predicted using machin learning or any of these high-throughput computational methods of today. Will keep thinking! – Nike Dattani May 1 '20 at 20:12

## 1 Answer

When you go to the industrial environment, it becomes really difficult to obtain published results due to the fact that if a company finds breakthrough new materials, why they should share it with the public, while they could commercialize it?

I found an example of a company, called ExaByte that works on a material discovery platform and collaborate with universities and other companies to help them find novel materials for specific applications. I came across this example that is related to the discovery of new metallic alloys for automotive and aerospace applications. You won't find many details, but overall they studied the stability of new metallic alloys based on enthalpy of formation values extracted from simulations that helped them to develop these new metallic alloys. I hope it helps here.

• Thanks for the comment. My question is also open to the possibility of a company (start-up is fine) using a material identified in an academic setting. – Andrew Rosen May 1 '20 at 20:19