Novel EXperimental & Theoretical Group for materials design
次世代材料設計研究群
Structure materials
Steelmaking
Superalloys and high entropy alloys
Superalloys and High Entropy Alloys are promising materials for high temperature application. However, There is lacks of guidance in designing the alloys. People tend to investigate them by trial and error. The most intuitive way in designing the alloys is by phase diagram. Phase diagram serves as a road map for materials design and process optimization since it is the starting point in the manipulation of processing variables to achieve the desired microstructures.
Here, we do thermodynamic assesment of materials from refractory elements. By using CALPHAD (CALculation of PHAse Diagrams) method, we construct binary phase diagram and extrapolate it to multicomponent system. We do experimental determination and ab-initio calculation to optimize the calculation of phase diagram.
Developement of simulation techniques for the computation-aided material design
In this project we propose a simulation technique that combine first-principle calculations, kinetic Monte Carlo (KMC) simulations and molecular dynamics (MD) simulations to model tyre rubber synthesis. We will use first-principle calculation to build kinetic database of vulcanization reactions and filler embedment. The database then import to KMC simulations to predict vulcanization process and filler dispersion. The model then equilibrates by MD simulation to remove artificial molecular structures. The KMC simulation and MD simulation then repeat several times with specific time interval to reach equilibrium model. The model then performs mechanical tests by MD simulations. The results will be kept in a mechanical property database. We plan to calculate 100+ rubbers and compare the results with experimental samples made by cooperative company, Kenda Rubber Ind., Co., Ltd. We will also develop data mining algorithm to figure out the ingredient-molecular structure-mechanical property relationship from our database. With this know-how we will propose new rubber recipes and calculate their mechanical properties. At last we will choose the best one from those candidates to build a new tyre. We expect that the project could improve the product up to B class and above in terms of fuel efficiency in EU tyre label. The technique will have a revolutionary impact on tyre industrial in Taiwan.
