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第44回 MaDIS研究交流会

一般公開シリーズ

開催日: 2019.06.27 終了


Approaches and Challenges in Finding Promising Novel Solid Electrolytes for All-Solid-State Battery Application by Materials Simulations and Machine Learning Techniques

Randy Jalem
エネルギー・環境材料研究拠点/界面計算科学グループ
MaDIS/CMI^2/蓄電池材料グループ


Material search via combined high-throughput materials simulations and machine learning techniques has now become widespread in many technological fields, aiding experimentalists by narrowing down large lists of possible candidate materials in terms of target properties. In this talk, recent efforts of our group related to the development of efficient computational methodologies for finding novel fast ionic conductors for potential use in battery applications will be presented. To address the computationally prohibitive cost of calculating transition-state-related properties (e.g., ionic conductivity, ion migration energy barrier) such as by DFT method, a computational workflow was developed that embeds the DFT method which calculates the computation-intensive property into a Bayesian optimization framework. We demonstrate this approach by searching for oxide-based compounds with low ion migration energy barrier (Sci. Rep.2018, 8, 5845). Another topic is about development of general descriptors for crystalline solids for use in large-scale machine-model-driven material screening, based from established chemical/elemental data and real feature values from Voronoi tessellation information of crystal structures (STAM 2018, 19, 231). Present challenges that still need to be solved for an effective and efficient solid electrolyte search will also be highlighted in the talk.


日時・場所/Date & Time and Venue

2019年6月27日 (木) 17:00-18:00 (変更)
物質・材料研究機構 並木地区 M-cube棟 2階中会議室

Date and Time: 5:00 PM - 6:00 PM (Changed), Thursday, June 27, 2019
Venue: Seminar Room, 2nd Floor, M-cube棟、Namiki Site, NIMS

*前半30分講演、後半30分議論
*Lecture in the first half hour and discussion in the last half hour

問合せ/Contact

物質・材料研究機構
統合型材料開発・情報基盤部門 運営統括室
e-mail:madis=ml.nims.go.jp ([ = ] を [ @ ] にしてください)

世話人: 出村 雅彦


イベント・セミナーデータ

イベント・セミナー名
第44回 MaDIS研究交流会
一般公開シリーズ
会場
物質・材料研究機構
並木地区 M-cube棟 2階中会議室
Seminar Room, 2nd Floor, M-cube棟、Namiki Site, NIMS
開催日: 時間
2019.06.27
17:00-18:00
参加料
無料

お問合せ

統合型材料開発・情報基盤部門
運営統括室
E-Mail: madis=ml.nims.go.jp([ = ] を [ @ ] にしてください)
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