Welcome to NIMS GREEN IFCS group homepage
(For Japanese version, please click on the national flag of Japan above.)
Interface Computational Science (IFCS) group in
Center for Green Research on Energy and Environmental Materials (GREEN), National Institute for Materials Science (NIMS) was originally established in October 2007. The group partially belongs to MANA and MaDIS-cMI2, NIMS as well.
The main targets of the IFCS group are science and technology related to energy and environmental issues, through novel theoretical, computational and data-science techniques, mainly associated with first-principles calculations.
We are enjoying discussions about novel theories/computational methods as well as update experimental findings in physics, chemistry and materials science. In particular, we focus on quantitative simulations of electrochemical phenomena at solid-liquid and solid-solid interfaces on the atomic and electronic scales, and mainly deal with transition metal oxide and semiconductor electrodes as well as water and organic solvents.
As interface simulation is a cutting-edge research in the world at present, we have many high-quality guests working on similar projects and discuss the update theories, methods as well as interfacial phenomena.
The group is seeking contributions to both theoretical/computational sciences and practical physics, chemistry and nano-science. In this respect, we are interested in understanding realistic systems/phenomena, and pleased to discuss with experimentalists, intensively. From application point of view, we're working on issues in batteries, catalysts & solar cel etc., and have collaborations with experimentalists as well as industry researchers. Of course, we're very happy to have discussions of theory and computational techniques as expert computational scientists.
- New ph.D student and postdoctoral researcher positions for interface, battery, catalysis simulations are available soon. Those who have interest are asked to contact with GL, Dr. Y. Tateyama (09/09/18).
- Symposium EN01 "Solid-Solid Interfaces in Batteries, Energy Storage and Conversion—Diagnostic and Modeling” in 2018 MRS SPRING MEETING & EXHIBIT (2-6 April 2018, Phoenix), which GL, Dr. Y. Tateyama co-organised with Dr. Kevin Leung, Prof. Yue Qi & Prof. Bruce Dunn, was successfully finished. Thank you very much for your cooperation! (06/04/18)
- Dr. R. Jalem, an expert of Materials Informatics, joined the group as a tenure researcher. (01/12/17)
- Prize: GL, Dr. Y. Tateyama won the “Best Use of HPC in Manufacturing” of HPCwire 2017 Readers Choice Awards together with RIKEN AICS (Prof. Kimihiko Hirao) for their achievement of "clarify long-standing issues and advance development of next-generation batteries”. (17/11/17)
- CPMD2017 Workshop (18-20 October 2017, Tsukuba), which GL, Dr. Y. Tateyama co-chaired with Prof. Atsushi Oshiyama, was successfully finished (CPMD2017 Workshop webpage). Thank you very much for your cooperation! (20/10/17)
Recent results: (Please visit “output" page as well.)
- Novel technique: We implemented “first-principles microkinetic analysis of inhomogeneous catalysis" and solved temperature dependence of NO + CO reaction on Rh(111).
- Atsuhi Ishikawa , Yoshitaka Tateyama, J. Phys. Chem. C 122, 17378-17388 (2018). DOI: https://dx.doi.org/10.1021/acs.jpcc.8b05906
- Novel technique: We demonstrated battery solid-electrolyte search with Bayesian-driven first-principles calculations.
- Randy Jalem, Kenta Kanamori, Ichiro Takeuchi, Masanobu Nakayama, Hisatsugu Yamasaki, Toshiya Saito, Sci. Rep. 8, 5845 (2018). DOI:https://dx.doi.org/10.1038/s41598-018-23852-y
- Elucidation: First DFT study on Na-excess system with 4d transition metal oxides suggested a way for higher energy density batteries.
- M. H. N. Assadi, M. Okubo, A. Yamada, Yoshitaka Tateyama, J. Mater. Chem. A 6, 3747-3753 (2018). DOI: https://dx.doi.org/10.1039/C7TA10826E
- Contribution; development of new type of battery electrolytes "Fire-extinguisher"
- J. Wang, Y. Yamada, Keitaro Sodeyama, E. Watanabe, K. Takada, Yoshitaka Tateyama, A. Yamada, Nat. Energy (2017). DOI: http://dx.doi.org/10.1038/s41560-017-0033-8
- Elucidation: Cation-exchange effect on the interfacial resistance of all-solid-state battery.
- Jun Haruyama, Keitaro Sodeyama, Yoshitaka Tateyama, ACS Appl. Mater. Interfaces 9, 286-292 (2017). DOI: http://dx.doi.org/10.1021/acsami.6b08435
- Contribution; development of new type of battery electrolyte involving "hydrate melt"
- Y. Yamada, K. Usui, Keitaro Sodeyama, S. Ko, Yoshitaka Tateyama, A. Yamada, Nat. Energy 1, 16129 (2016). DOI: http://dx.doi.org/10.1038/NENERGY.2016.129
- Proposal: Water dissociation dynamics on CeO2/Pt nanoparticle/water interface.
- M. F. Camellone, F. N. Ribeiro, Lucie Szabova, Yoshitaka Tateyama, S. Fabris, J. Am. Chem. Soc. 138, 11560-11567 (2016). DOI: http://dx.doi.org/10.1021/jacs.6b03446
- Proposal: cation diffusion is responsible for degradation and I-V curve hysteresis of Perovskite Solar Cell (PSC) materials, and suggested how to remedy.
- Jun Haruyama, Keitaro. Sodeyama, L. Han, Yoshitaka Tateyama, J. Am. Chem. Soc. 137, 10048-10051 (2015). DOI: http://dx.doi.org/10.1021/jacs.5b03615
NOTICE: Current status of NIMS, Tsukuba
The radiation dose level in Tsukuba is stable around the values low enough. So please do not worry about visiting us. For your references, some monitoring sites in Tsukuba are linked below.
NIMS monitoring site & AIST monitoring site
NOTE: A normal level is 0.04 microSv/h in Tsukuba, while chest X-ray costs 50 microSv, and 200 microSv does the return trip between Tokyo and New York.