Precise prediction of solute nanoclusters and creation of new functional materials based on them

2022 Fiscal Year Final Research Report

• Project/Area Number: 20K05058
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 26010:Metallic material properties-related
• Research Institution: Tohoku University
• Principal Investigator: Enoki Masanori 東北大学, 多元物質科学研究所, 助教 (60622595)
• Project Period (FY): 2020-04-01 – 2023-03-31
• Keywords: 第一原理計算 / ナノクラスター / 組織制御

Outline of Final Research Achievements

The researcher conducted a search for magnetic materials using organization simulations based on first-principles calculations. To overcome the issue of local atomic relaxation, we developed methods for initial relaxation and selection of regular structures. Using the FeM(N,Vac)3 sublattice structure model, we evaluated interactions with different substitutional elements and performed organization calculations. The results showed that alloy systems with added Mn were stable and exhibited high magnetic moments. In the synthesis experiments, we synthesized powder samples of Fe90Ti5N5 and Fe90Mn5N5 using the ball milling method, but an increase in aspect ratio was not observed. Reconsidering the nitrogen insertion method and improving the measurement technique remain ongoing challenges for future investigations.

Free Research Field

金属材料

Academic Significance and Societal Importance of the Research Achievements

本研究からMnを添加した合金系が安定かつ高い磁気モーメントを持つ可能性が示された。この知見は、高性能な磁石材料の開発に寄与し、モーターや発電機のエネルギー変換効率や性能の向上につながる可能性がある。また、組織シミュレーション法を用いた材料設計や新しい合金の解析や評価は重要であり、正確な予測と効率的なスクリーニングにより、新たな材料開発を加速し、マテリアルズインフォマティクスの学習データ生成にも利用できる。