Multiscale Modeling & Simulation

Multi-scale Simulation platform for the Energy Materials 

Phase Analysis of Cathode in Li-Ion Battery 

Prediction Technology of Material Properties with Phase Field Model 

- Modeling Technique for the Growth of Precipitates

- Prediction Technique for Mechanical and Thermal Properties according to the heat treatment condition and alloy composition 

Multiscale Design Technology for Shape Memory Alloys with Phase Field Model 

- Shape Memory Alloy Based Smart Material System Design Technology

- Evaluation of Mechnical Properties of Intelligent Materials according to External Stimulus Conditions ,such as Plastic Deformation , and the Young's modulus 

Development of Multiscale Model 

We aim to develop a theoretical model for the multiscale analysis. In order to develop this model, we will incorporate MD(molecular dynamics) and phase field crystal model(PFC model) to overcome some limitations of MD as time scale, size effect. 

Using the developed model, we can consider the phenomenological analysis of various physical phenomenon considering of multiple scales from atomic to meso. Finally, we will establish the integrated system for multiscale analysis.

Fig 1. Figure (a) represents the nature of the grain boundary from three different crystallites. There are different boundary energies at the grain boundary (b). 

Fig 2. The grain boundary energy between grains that differ in orientation was determined numerically by angle.