Research

Our research group explores material properties and phenomena using a diverse range of modeling methodologies, including Density Functional Theory (DFT), Finite Element Method (FEM), and Machine Learning (ML). We focus on multiscale modeling that spans from the atomic to the macroscopic scale, primarily concentrating on advanced energy materials like fuel cells and solid-state batteries, as well as functional materials such as optoelectronics and semiconductors. 

Our group focuses on the multiscale modeling of advanced energy materials, such as fuel cells, solid-state batteries, and other energy conversion systems, as well as functional materials, including optoelectronic materials and semiconductors. We are open for collaborations with experimental research groups.

We investigate atomic diffusion in heterogeneous solids and charge transport phenomena using multiscale modeling approaches. This includes studies on interface diffusion and the use of advanced Graph Neural Network (GNN) methods for predicting and analyzing diffusion behavior.

Our recent focus is on the discovery of novel materials through the exploration of crystal structures and high-throughput computational data. By leveraging machine learning techniques, we aim to discover a new material and accelerate material design and property prediction, enabling more efficient and faster exploration of the material landscape.

Our group also conducts experimental research, with a focus on the data-driven development and optimization of geopolymers and composite materials. By leveraging experimental data, we aim to design novel materials that can be synthesized at low temperatures and are cost-effective. Our goal is to enhance their structural performance for extreme environment applications, such as aerospace, nuclear energy, and space industries.

We perform multiphysics and multiscale simulations of ceramic material fabrication processes. Particularly, we are conducting computational modeling studies on deposition processes for semiconductor and display materials.