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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[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.
[1] M. W. Gaultois, T. D. Sparks, C. K. H. Borg, R. Seshadri, W. D. Bonificio, and D. R. Clarke, A data-driven review of thermoelectric materials: Performance and resource considerations, Chem. Mater. 25 (2013) 2911–2920. DOI: 10.1021/cm400893
[2] K. A. Denault, J. Brgoch, M. Gaultois, A. Mikhailovsky, R. Petry, H. Winkler, S. DenBaars, and R. Seshadri, Consequences of optimal bond valence on structural rigidity and improved luminescence properties in Sr2–xBaxSiO4:Eu2+ orthosilicate phosphors, Chem. Mater. 26 (2014) 2275–2282. DOI: 10.1021/cm500116u
[3] J. D. Bocarsly, E. E. Levin, C. A. C. Garcia, K. Schwennicke, S. D. Wilson, and R. Seshadri, A simple computational proxy for screening magnetocaloric compounds, Chem. Mater. 29 (2017) 1613–1622. DOI: 10.1021/acs.chemmater.6b04729
[4] D. H. Fabini, M. Koerner, and R. Seshadri, Candidate inorganic photovoltaic materials from electronic structure-based optical absorption and charge transport proxies, Chem. Mater. 31 (2019) 1561–1574. DOI: 10.1021/acs.chemmater.8b04542
Bio: Ram Seshadri received his PhD in Solid State Chemistry in 1995 from the Indian Institute of Science (IISc), Bangalore, working under the guidance of Professor C. N. R. Rao FRS. After some years as a postdoctoral fellow in Europe, he returned to IISc as an Assistant Professor in 1999. He moved to the Materials Department (College of Engineering) at UC Santa Barbara in 2002. Since 2020, he is Distinguished Professor in the Materials Department and the Department of Chemistry and Biochemistry. He is the Fred and Linda R. Wudl Professor of Materials Science and Director of the Materials Research Laboratory: A National Science Foundation Materials Research Science and Engineering Center (NSF-MRSEC). His work, embodied in over 350 journal publications, broadly addresses the topic of structure–composition–property relations in crystalline inorganic and hybrid materials, with a focus on magnetic materials and materials for energy conversion and storage. He is Fellow of the Royal Society of Chemistry, the American Physical Society, and the American Association for the Advancement of Science. He serves as Associate Editor of the journals Annual Reviews of Materials Research and Chemistry of Materials.
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