Event
MSE Seminar: Dr. Joseph Bennett
Wednesday, May 3, 2023
3:30 p.m.
Room 2110 Chemical and Nuclear Engineering Building
Sherri Tatum
301-405-5240
statum12@umd.edu
The Discovery and Design of New Materials as Multifunctional Platforms
ABSTRACT: The design and discovery of new materials to be used as platforms for functional properties can be expedited by investigating already synthesized and characterized compounds whose merits may have been previously overlooked. Here we use a data-enabled methods that combine searchable databases, group theory, and first-principles density functional theory calculations to create new materials to function over a wide range of chemical environments. First, we investigate a family of known A 2 BX 3 compounds as solid state materials for solar harvesting and energy storage, and then use inorganic chemistry and group theory to explain how distortions in the 1D chains present in the structure types can lead to the microscopic mechanisms of ferroelectricity and antiferroelectricity that we predict. Second, we employ a DFT + Solvent Ion model to create new 2D magnetic materials out of 3D ABX compounds in aqueous media and explore how their thermodynamics of surface transformations change as a function of composition. Taken altogether, these methods lead to new examples of functional materials
Joseph W. Bennett, UMBC Dept. of Chemistry and Biochemistry
