Dr. Cormac Toher, Assistant Professor in the Materials Science and Engineering Department and Chemistry and Biochemistry Department at University of Texas at Dallas will give a seminar titled "Predicting the synthesizability and properties of disordered materials from first-principles" to the interested faculty and students at Discovery Park.

Abstract

The successful development and manufacturing of new materials, for applications ranging from wear resistant coatings for cutting tools and thermal protection barriers in aerospace engineering to new catalysts, photovoltaics and electronic materials, depends on computational thermodynamics to predict synthesizability and stability. Thermodynamic models for synthesizability must incorporate entropy, which is particularly important at high temperature for multi-element materials. Descriptors and thermodynamic models have been developed based on the thermodynamic density of states extracted from ensembles of ordered calculations in the AFLOW repository to predict the synthesizability of new disordered materials such as metallic glasses and high entropy carbides. AFLOW data has also been used to develop thermodynamic models to predict the transition temperatures and miscibility gaps for high entropy alloys. Similar methods are now being combined with machine-learning to investigate high-entropy rare-earth silicates for thermal and environmental barriers in gas turbines.

Biography

Dr. Cormac Toher is an Assistant Professor in the Department of Materials Science and Engineering and the Department of Chemistry and Biochemistry at The University of Texas at Dallas. He received his PhD degree in Physics from Trinity College Dublin, Ireland, in 2008, and his undergraduate degree in Theoretical Physics from Trinity College Dublin, Ireland, in 2003. After his PhD, he worked as a postdoctoral researcher at TU Dresden in Germany and at Duke University, and he became an Assistant Research Professor at the Center for Autonomous Materials Design at Duke University in 2015. He joined the University of Texas at Dallas in 2022. His current research interests include the computational prediction of the synthesizability and properties of ordered and disordered materials for energy and electronic applications, the modeling of surface and interface interactions, and the modeling of electronic devices.