Abstract: Advancing the goal of materials by design requires the ability to rapidly screen known materials for function. This is the almost trivial first step en route to a paradigm of dialing up a material structure and composition optimally to serve a particular property. However, there are some collateral issues that make even this task of screening somewhat complex. The first is that many properties of interest are not tractably calculated in a reliable way. The second is that materials optimization frequently based on much more than a single performance criterion.
In this talk, I will illustrate some examples where data tabulation (carried out manually) in conjunction with the right computational tools and proxies has allowed us to establish some guidelines that help us to find better phosphor materials, magnetocalorics, and photovoltaic materials.
Caveat emptor: In none of these examples have we been able to find a material that performs better than what currently exists.