Our research focuses on the Integrated Materials and Processes Design, a combination of engineering design and materials science. It is the integration of the following three parts:

  • The fundamental first-principles calculations
  • Thermodynamics and kinetics
  • Theory guided experiments

First-principles quantum mechanics technique based on density functional theory has progressed significantly and demonstrated in many cases the accuracy of predicted thermodynamic properties comparable with experimental uncertainties. Computational thermodynamics and kinetics has emerged and established itself as the most efficient way of performing realistic calculations of thermodynamic properties of multi-component systems and the detail material evolutions under various conditions. The computational thermodynamics and kinetics bridges the fundamental physics of materials and microstructural evolution. Experiment is key to the success of materials and process design. Experiments are needed to verify the accuracy of the modeling predictions. They are required to fill the gaps where theories were not sufficiently predictive and quantitative. They will also provide critical supplemental data for the improvement of modeling. The integration of these three parts can greatly accelerate the development of new materials.

The 3-D contour of electronic conductivity of (La,Sr)MnO3 as a function of temperature and oxygen partial pressure


n-YSZ Phase Diagram