전산재료연구실

Computational Materials Science (CMS) is one of R&D tools to understand the nature. CMS imitates the nature as a simple model and simulates the simplified model in the computer system. CMS 1) finds key factors for developing new materials of desired properties from the complex experimental effects using the simple model systems, 2) provides high-throughput virtual screening among the experimentally large number of candidate materials compared to the Edisonian approach (trial and error) of time- consuming and economically expensive experiment, 3) brings new insights into the development of new materials to guide experiments into a promising direction. Therefore, CMS can design new materials of desired properties through the key factors, high- throughput virtual screening and new insights. Environmental issues have generated global attention for the development of eco-friendly renewable energy and storage technologies. On the next-generation secondary battery technology roadmap with higher energy density, safety, durability, faster charging and lower cost, all-solid-state batteries will continue the next generation mainstream and metal- air batteries will be the last step in the visible future. The use of CMS in this next- generation secondary battery roadmap will play a very important role for the development of original material technology. Especially, we are focusing on developing new catalysts for several electrochemical reactions,HER/OER/ORR/NRR/CO2RR etc, and new solid-state electrolyte materials. Materials scientists are constantly striving to advance their ability to understand, predict, and improve materials properties. Material scientists have increasingly relied on simulation and modeling methods to understand and predict materials properties a priori. Material