The Computational Materials Science Group at Tongji University was established by Dr. Menghao Yang. We are committed to combining traditional computational materials science with emerging artificial intelligence, overcoming the limitation that the original theoretical model cannot truly describe the solid-solid interface mechanisms in solid-state metal batteries, taking the lead in establishing a large-scale atomic model combined with experimental verification methods for an in-depth research, and providing guidances for the design and development of new materials. We have close cooperation with Tsinghua University, Stanford University, University of Maryland, Technische Universität Darmstadt, Basque Center for Applied Mathematics, etc.
1. Interfacial Atomistic Mechanism of Metal Stripping and Plating in Solid-State Batteries
2. Li-ion Diffusion Behavior and Li-solvation Structure Analysis in Lithium Metal Batteries
3. High-throughput Screening of Cathode and Electrolyte Materials by Developing Machine Learning Models
4. Atomistic Structure and Transport Behavior of Droplet Interface Bilayers
5. Structural Stability and Stress Distribution of High-Entropy Metal Oxides