Workshop for AI-Powered Materials Discovery at Great Plains

Session

Parallel Session F: Computational and Experimental Approaches to Tunable Materials Properties

Jun 24, 2025, 1:30 PM

MUC Ballroom

Conveners

Parallel Session F: Computational and Experimental Approaches to Tunable Materials Properties

• Chenxu Yu (Iowa State University)

17. Understanding Reaction Mechanisms of Ammonia Synthesis through the Combination of Deep Reinforcement Learning and Density Functional Theory (Invited Talk)

Qi An (Department of Materials Science and Engineering, Iowa State University of Science and Technology)

6/24/25, 1:30 PM

Automation in AI-Driven Laboratories and Material Discovery

The Haber–Bosch (HB) process is the foundation of industrial ammonia (NH₃) production, essential for manufacturing nitrate-based fertilizers and offering potential as a hydrogen carrier. However, the HB process consumes over 2% of global energy annually to produce more than 160 million tons of NH₃, primarily due to the high temperatures and pressures required by iron-based catalysts. In this...

7. Tuning Soft Magnetic Properties in Fe-Based Nanocrystalline Alloys via Ge Substitution

Paul White (South Dakota School of Mines and Technology)

6/24/25, 2:05 PM

Physics-Informed Machine Learning and Quantum Computing for Advanced Material Design

Tuning Soft Magnetic Properties in Fe-Based Nanocrystalline Alloys via Ge Substitution

Paul White, Department of Physics
Tula R. Paudel, Department of Physics

Soft magnetic materials play a crucial role in modern electrical and electronic devices, with ongoing research focused on enhancing their performance through compositional and structural modifications. In this study, we...

9. Effects of Sn clustering on GeSn alloy stability and electronic properties

Alejandro Barraza Valdez (Arizona State University)

6/24/25, 2:33 PM

AI Applications in Healthcare, Clean Energy, and Semiconductor Materials

Germanium and tin both belong to group IV of the periodic table, but exhibit different properties when it comes to electrical conductivity. Ge is a semiconductor, with a direct and indirect bandgap of 0.8 eV and 0.67 eV respectively, while 𝛼-Sn is a (semi)metal. When combined as an alloy, the bandgap of GeSn can be tuned from 0.67 eV to 0 eV by varying the Sn content making it a useful...

8. Exploring Second-Order Nonlinear Optics in Mono- and Few-Layer 2D Perovskites

Mr Himal Oli (South Dakota School of Mines and Technology)

6/24/25, 3:01 PM

AI Applications in Healthcare, Clean Energy, and Semiconductor Materials

Two-dimensional (2D) perovskites are promising materials for nonlinear optics, photonics, and optoelectronics due to their strong excitonic behavior, quantum confinement, and structural tunability. We investigate second-order nonlinear optical properties of mono- and few-layered (Benzylammonium)2PbX4 (where X = Br, Cl, and I), with our current focus on (Benzylammonium)2PbBr4. Bulk crystals...