About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
ACerS Robert B. Sosman Award Symposium
|
| Presentation Title |
Guiding Mixed Anion Material Synthesis with a Computational-Experimental Feedback Loop |
| Author(s) |
Aksha Prince, Dmitri LaBelle, Yong-Jie Hu, Jill Wenderott |
| On-Site Speaker (Planned) |
Jill Wenderott |
| Abstract Scope |
The challenge of discovery and design of novel advanced functional solid-state materials has shifted from identifying new chemistries and phases to that of finding efficient reaction pathways for practical synthesis. New materials with novel functional properties are being rapidly predicted by high-throughput density functional theory, but often these computational discoveries are not realized experimentally. The knitting together of computational and experimental materials discovery and synthesis in a responsive feedback loop will enable efficient realization of advanced materials, as well as open possibilities for on-demand synthesis of materials with targeted properties. Here, the development of a framework for rapid assessment of synthesizability of inorganic compounds through a combination of the CALculation of PHAse Diagram (CALPHAD) approach and (in situ) experimental validation will be presented. The successful demonstration of this computational-experimental feedback loop with the synthesis of mixed anion materials, including tantalum oxynitride, will be discussed. |