2024 - Sustainable Industrial Processing Summit
SIPS 2024 Volume 4. Kanatzidis Intl. Symp / Solid State Chemistry and Materials
| Editors: | F. Kongoli, M.A. Alario-Franco, I. Chung, M. Delferro, O. Farha, H. Kageyama, F. Marquis, A. Navrotsky, A. Tressaud, P. Trikalitis |
| Publisher: | Flogen Star OUTREACH |
| Publication Year: | 2024 |
| Pages: | 222 pages |
| ISBN: | 978-1-998384-10-5 (CD) |
| ISSN: | 2291-1227 (Metals and Materials Processing in a Clean Environment Series) |
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DEVELOPING DESIGN RULES FOR FUNCTIONAL MATERIALS
Ram Seshadri1;1UC SANTA BARBARA, Santa Barbara, United States;
Type of Paper: Plenary
Id Paper: 346
Topic: 52
Abstract:
An examination of materials discovery processes suggest that there can be a long lag between the creation of compounds and the discovery of their utility that would permit them to be described as materials. The goal of materials-by-design therefore is therefore dictated primarily by the ability to screen materials for function. This is the first step en route to a paradigm of dialing up the optimal material structure and composition to serve a particular function. Several 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, because the underlying science is as-yet not established. The second is that materials optimization is frequently based on much more than a single performance criterion. In this talk, I will describe computational proxies that have allowed us to establish guidelines to find better phosphor materials for solid-state white lighting, better magnetocaloric materials, and some recent work on low-k dielectrics. Separately, I will describe the computational screening of all inorganic photovoltaic materials.