Research

The overarching goal of PMML is to computationally accelerate discovery of next-generation materials and interfaces for energy applications. To achieve this goal, we:

• Develop accurate-yet-robust models that quantitatively capture structural, chemical, and mechanical behavior of complex functional materials

• Employ electronic structure calculations, ab-initio/classical/coarse-grained molecular dynamics, and advanced sampling methods to understand structure-property-processing relationships at atomic to meso-scopic scales.

• Develop evolutionary methods, and advanced sampling schemes to search for functional materials

Our current interests lie in: (a) interfacial phenomena in solid-state lithium-sulfur batteries, (b) defect dynamics in strongly correlated perovskite oxides for neuro-morphic computing (c) structure-property relationships in low-dimensional materials, and (d) computational design of novel strategies for chemical upcycling of end-of-life plastics. To learn more details of our research interests, please see Badri's Google Scholar page or list of publications.

We have three (3) ongoing projects funded by US Department of Energy through (a) Theoretical Condensed Matter Physics (Office of Science), (b) Synthesis and Processing Science (Office of Science), and (c) Vehicle Technology Office (Office of Energy, Efficiency, and Renewable Energy). We also have active grant from Oak Ridge Associated Universities through the Ralph E. Powe Junior Faculty Enhancement Award and Lam Research Inc.