| 体系的番号 |
JPMJPR16N9 |
| DOI |
https://doi.org/10.52926/JPMJPR16N9 |
研究代表者 |
ハレム ランディ 国立研究開発法人物質・材料研究機構, ナノ材料科学環境拠点, 研究員
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| 研究期間 (年度) |
2016 – 2019
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| 概要 | Computational screening can aid in finding promising battery materials but computations of crucial transition-state-related properties are still very expensive when done in a “big data” scale and with the inclusion of non-stoichiometry. This proposal is aimed towards the accurate, systematic and efficient search of new Li ion conductive ceramics by carefully combining crystal structure database, materials modelling and informatics tools that addresses every critical aspects of a comprehensive computational material search/screening: one is by finding appropriate material descriptors/ representation and by keeping computational cost for transition state properties manageable through DFT-driven force-field methods
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| 研究領域 | 理論・実験・計算科学とデータ科学が連携・融合した先進的マテリアルズインフォマティクスのための基盤技術の構築 |
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