(3/11) Dr. Ram Seshadri

Dr. Ram Seshadri

University of California, Santa Barbara
Department of Chemistry

Friday, 3/11/2022
12 Noon- WebEx
Host: Dr. Joe Bennett

Screening the Space of Inorganic Materials for Function using Data Tabulation and Computation

 

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 is frequently based on much more than a single performance criterion. In this talk, I will illustrate some examples where data tabulation (carried out manually[1]) in conjunction with the right computational tools and proxies has allowed us to establish some guidelines that help us to find better phosphor materials,[2] magnetocalorics,[3] and photovoltaic materials.[4] Caveat emptor: In none of these examples have we been able to find a better-performing material than what currently exists.