Materials Modeling helps give theoretical insight into the working of various materials and in turn helps enhance the working of these materials. But are there examples of discovery of new materials which was a direct consequence of modeling of materials? The example(s) may include materials with applications in any field.
A few years ago, I was fascinated by the news of the discovery of a new Carbon allotrope based on first-principle simulations by using USPEX software described here. Or particularly this article:
Zhu Q., Oganov A.R., Salvado M., Pertierra P., Lyakhov A.O. (2011). Denser than diamond:ab initio search for superdense carbon allotropes. Phys. Rev. B83, 193410, download here.
I promised to elaborate a bit more on my answer here. As I said in my comments after a few years later, this new Carbon allotrope is synthesized in the lab, which is truly fascinating how a theoretically predicted material structure, is synthesized by experimentalists (see here: https://elementy.ru/novosti_nauki/431105 and sorry for the Russian language only).
There are several other examples of discovering new materials for specific applications of batteries or fuel cells are provided here, that shows how quantum mechanical simulations combined with machine-learning methods could be used to tailor materials structure for a new application and developing new materials properties based on that.
This answer is adopted from the book Materials Modelling Using Density Functional Theory: Properties and Predictions by Feliciano Giustino
Greeley et al. (2006) searched for potential replacements for Pt as catalyst in hydrogen production using DFT calculations. One of the most promising alloy was an hypothetical material BiPt. The material was synthesized later in lab and as predicted from the DFT calculations, the measured catalytic activity of this new compound turned out to be superior to that of pure Pt.
I strongly recommend to follow the work of prof. Oganov and the use of the software USPEX.
Take a look at the site: https://uspex-team.org/en
In the above link, there is the information about the USPEX package, what it is capable to do, how it does what it does, etc. Also, there is a list of publications (including two books), all related to Materials Modeling.