Speakers
Description
Abstract:
The atomistic structure determines the stability and properties of a material and its potential use in applications. We develop software tools such as Ingrained and FANTASTX (Fully Automated Nanoscale To Atomistic Structure from Theory and eXperiments) to find the atomistic structure from experimental data. Ingrained software can construct a grain boundary structure or a surface structure based on the experimentally obtained TEM or STM images, respectively. And FANTASTX is a multi-objective evolutionary algorithm that helps find the thermodynamically or kinetically stabilized structures observed experimentally. In this talk, we will show examples of – the Ingrained-STM simulation tool with (111) Cu2O and CdTe grain boundary structures created using Ingrained-TEM. We also show the FANTASTX tool to search for the tellurene atomistic structure at the interface of CdTe grain boundary system. These tools provide a path to understand complex mechanisms in experimental systems using theory and further allow to tailor the local structure to the required effect.
Bio:
Venkata Surya Chaitanya Kolluru is a Postdoc at the Center for Nanoscale Materials at Argonne, working with Dr. Maria Chan. He completed his Ph.D. in Materials Science and Engineering at the University of Florida in 2021. His research focuses on combining atomistic simulation methods with AI/ML and computer vision tools to address fundamental materials challenges such as structure inversion from experimental characterization data, materials discovery, and theoretical characterization of complex nanoscale materials systems.
Joshua Paul is a Postdoc joint appointed at Northwestern University and Argonne National Laboratory under Dr. Maria Chan. After graduating from the University of Florida in 2020 with a Ph.D. in Materials Science and Engineering, he joined the Center for Nanoscale Materials. His research focuses on high-throughput computational methods for materials discovery and characterization. By utilizing Density Functional Theory and experimental results, the conditions of materials interfaces and surfaces are better understood, characterizing them with greater certainty than either approach alone.
