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2021 年度 実施状況報告書

Establishment of deformation law of metallic glasses based on local atomic level analysis

研究課題

研究課題/領域番号 21K20418
研究機関国立研究開発法人日本原子力研究開発機構

研究代表者

Ivan Lobzenko  国立研究開発法人日本原子力研究開発機構, 原子力科学研究部門 原子力科学研究所 原子力基礎工学研究センター, 博士研究員 (30802293)

研究期間 (年度) 2021-08-30 – 2023-03-31
キーワードMetallic glass / Atomic stress / LCAO / Shear softening
研究実績の概要

New approach of atomic stress calculation based on linear combination of atomic orbitals was applied to CuZr soft metallic glass (MG). It is shown that under shear strain Cu subsystem provides stress drop, while atomic stress on Zr atoms mostly increase. Partial densities of states (PDOS) were examined to unveil mechanisms of shear softening in the CuZr MG. PDOS is attributed to each atom and therefore can be compared with atomic stress change in the relaxation process. PDOS change shows that d-orbital of Zr atoms undergo biggest changes. That highlights importance of Zr directional bonding character in the shear softening. Also with analysis of Mulliken charges it was shown that with increase in strain more electrons flow from Zr d-orbital to some other orbitals.

現在までの達成度 (区分)
現在までの達成度 (区分)

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理由

Some key features of Zr-based metallic glasses deformation mechanisms are already discovered. Namely, importance of d-orbital for atomic stress drop was shown. Importance of Zr as alloying element was also discovered in the modeling of medium-entropy alloys using both first principles and classical molecular dynamics simulations. In particular, softening of bulk modulus and elastic constants was found in MoNbTa alloy if Mo is substituted with Zr.

今後の研究の推進方策

Using the gathered data an unsupervised machine learning will be applied to uncover the correlations between calculated atomic features and shear stress drop. Those features include charge transfer, chemical short-range order and electronic partial densities of states change.
The analysis already proved valuable for Cu50%Zr50% metallic glass will be applied to CuZr metallic glasses with other stoichiometric ratios. Also glasses with different stiffness will be studied by varying cooling rates in computer simulations. Results will led to formulation of universal mechanisms of deformation in Zr-based bulk metallic glasses.

次年度使用額が生じた理由

Due to the COVID situation, conferences was held on-line. Therefore transportation expenses decreased.

  • 研究成果

    (7件)

すべて 2022 2021 その他

すべて 雑誌論文 (4件) (うち国際共著 1件、 査読あり 4件、 オープンアクセス 1件) 学会発表 (2件) (うち国際学会 2件) 備考 (1件)

  • [雑誌論文] Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study2022

    • 著者名/発表者名
      T. Tsuru, I. Lobzenko, D. Wei
    • 雑誌名

      Modelling and Simulation in Materials Science and Engineering

      巻: 30 ページ: 024003

    • DOI

      10.1088/1361-651X/ac455a

    • 査読あり
  • [雑誌論文] Artificial neural network molecular mechanics of iron grain boundaries2022

    • 著者名/発表者名
      Y. Shiihara, R. Kanazawa, D. Matsunaka, I. Lobzenko, T. Tsuru, M. Kohyama, H. Mori
    • 雑誌名

      Scripta Materialia

      巻: 207 ページ: 114268

    • DOI

      10.1016/j.scriptamat.2021.114268

    • 査読あり / オープンアクセス
  • [雑誌論文] Metalloid substitution elevates simultaneously the strength and ductility of face-centered-cubic high-entropy alloys2022

    • 著者名/発表者名
      D. Wei, L. Wang, Y. Zhang, W. Gong, T. Tsuru, I. Lobzenko, et al.
    • 雑誌名

      Acta Materialia

      巻: 225 ページ: 117571

    • DOI

      10.1016/j.actamat.2021.117571

    • 査読あり / 国際共著
  • [雑誌論文] Al-Mg-Si系合金におけるナノクラスタの形成に対する溶質原子と空孔の局所的結合の影響2022

    • 著者名/発表者名
      栗原 健輔, Ivan Lobzenko, 都留 智仁, 芹澤 愛
    • 雑誌名

      軽金属

      巻: 72 ページ: 47-53

    • DOI

      10.2464/jilm.72.47

    • 査読あり
  • [学会発表] Short-range order influence on the quality of interatomic potential built using machine learning technique for high entropy alloys2021

    • 著者名/発表者名
      Lobzenko Ivan
    • 学会等名
      2nd world congress on High Entropy Alloys 2021
    • 国際学会
  • [学会発表] First-principles modeling of BCC to omega phase transition in ZrNbTaTiHf high-entropy alloy2021

    • 著者名/発表者名
      Lobzenko Ivan
    • 学会等名
      Materials research meeting 2021
    • 国際学会
  • [備考] Research Group for Radiation Materials Engineering

    • URL

      https://nsec.jaea.go.jp/fme/en/group5/group5_index.htm

URL: 

公開日: 2022-12-28  

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