MSE Seminar: “Theoretical Characterization and Automated Multi-modal Investigation of Structure and Properties of Nanoscale Systems”


1:30 pm-2:30 pm
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Rhines Hall Room 125
549 Gale Lemerand Drive
Gainesville, FL 32611


Chaitanya Kolluru, Ph.D.

Postdoc, Center for Nanoscale Materials
Argonne National Laboratory

Dr. 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, atomistic structure search performing global optimization, and theoretical characterization of complex nanoscale materials systems.


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 validate 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, I will show examples of – the Ingrained-STM simulation tool that is used to successfully determine the surface structure of hydrogenated borophene (borophane) and allowed for further theoretical characterization; low-angle grain boundary structures created using Ingrained-TEM, which are used to understand the irreversible oxygen evolution in NMC cathodes. We apply the FANTASTX package to find the atomistic structure of gold nanoclusters and amorphous IrO2 using experimental PDF data. These tools provide a path to understand complex mechanisms in experimental systems using theory and further allow us to tailor the local structure to the required effect.


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Department of Materials Science & Engineering