March 2020 to February 2023
The aim of this project is to develop a new integrated paradigm to incorporate high throughput DFT calculations, machine learning, and CALPHAD phase diagram, to bridge the gap to multi-scale simulations and to experiments with mutual validation.
While a particular goal falls on designing novel materials at the thermodynamic equilibrium with the competing phases, as well as explicit evaluation of the phase diagrams providing guidance to experimental synthesis, special focus is also on magnetic phase transitions where the underlying spin-lattice dynamics will be elucidated based on quantitative modeling with DFT accuracy. Special measures following the Teacher-Scholar model help the students to transform from learning to doing research, enrich their scientific pictures and languages, and thus benefit their scientific lives. We aspire to establish a coherent model where teaching and research are simultaneously promoted, which can be implemented at an extensive scale in the future.