演講快訊

2025
01.15

Advanced molecular dynamics studies on high ionic conductivity in solid electrolyte

Prof. Yoshitaka Tateyama

時間:2025年01月15日 (三) 15:00
主持人:田弘康 教授
講者:Prof. Yoshitaka Tateyama
服務單位:Institute of Science Tokyo
講題:Advanced molecular dynamics studies on high ionic conductivity in solid electrolyte
地點:4樓創意講堂

摘要 :

For the commercialization of all-solid-state battery, finding solid electrolyte (SE) with high ionic conductivity and electrochemical stability is still an issue of importance. In the computational approach at DFT (quantum mechanics) level, calculation of migration barrier for single step (using Nudged Elastic Band method) has been popular so far. However, this turns out to be insufficient as the ions diffuse concertedly. Also mechanisms considering cooperation of (anion) framework motion have been recently proposed. Therefore, molecular dynamics (MD) is nowadays regarded as a standard way for the SE search, Nevertheless, MD needs sufficient sampling and thus computational time so that it's not easy to massive calculations. Besides, it has been realized that conventional self-diffusivity is different from that for chemical ionic conductivity experimentally observed. Focusing on these issues, we have developed (1) high-throughput flow to search for SE with high ionic conductivity at the DFT level, and (2) extension of non-equilibrium MD. I will introduce these works with some interesting SEs we studied as well as a general survey of the recent "ionics" field.

學經歷 :

Prof. Tateyama has been working on advanced computational studies on electronic and ionic behaviors in batteries and other electrochemical devices, especially focusing on interface phenomena.He received his ph. D in physics at the Univeristy of Tokyo in 1998. He then became a permanent researcher in National Research Institute of Metals (1998-2001) and National Institute for Materials Science (NIMS) since 2001.Promoting to independent scientist in 2007 and group leader in 2011, he became the director of Research Center for Energy and Environmental Materials (GREEN) in NIMS in 2023. During this term, he worked as a visiting researcher in University of Cambridge (2003-2004), and visiting professors in Kyoto University (2012-2023), Tokyo Institute of Technology (2019-2023), and Wasea University (2019-). Quite recently, he officially moved to Tokyo Institute of Technology, now Institute of Science Tokyo, as a professor at Laboratory for Chemistry an Life Science (CLS). Currently he also acts as the leader of the national project on Materials Physics and Chemistry (MPC) with the supercomputer "Fugaku" in Japan.