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Modeling of crystal defect cores

Planned Research

Project AreaNew Materials Science on Nanoscale Structures and Functions of Crystal Defect Cores
Project/Area Number 19H05786
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionNagoya University

Principal Investigator

Matsunaga Katsuyuki  名古屋大学, 工学研究科, 教授 (20334310)

Co-Investigator(Kenkyū-buntansha) 吉矢 真人  大阪大学, 大学院工学研究科, 教授 (00399601)
中村 篤智  大阪大学, 大学院基礎工学研究科, 教授 (20419675)
Project Period (FY) 2019-06-28 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥207,610,000 (Direct Cost: ¥159,700,000、Indirect Cost: ¥47,910,000)
Fiscal Year 2023: ¥28,860,000 (Direct Cost: ¥22,200,000、Indirect Cost: ¥6,660,000)
Fiscal Year 2022: ¥41,080,000 (Direct Cost: ¥31,600,000、Indirect Cost: ¥9,480,000)
Fiscal Year 2021: ¥42,380,000 (Direct Cost: ¥32,600,000、Indirect Cost: ¥9,780,000)
Fiscal Year 2020: ¥44,850,000 (Direct Cost: ¥34,500,000、Indirect Cost: ¥10,350,000)
Fiscal Year 2019: ¥50,440,000 (Direct Cost: ¥38,800,000、Indirect Cost: ¥11,640,000)
Keywords転位 / 粒界 / 電子構造 / 第一原理計算 / 電子伝導 / 熱伝導 / 結晶構造
Outline of Research at the Start

材料中の結晶欠陥はバルクと異なる原子配列に基づき特異な量子場を形成する。こうした量子場は、材料の各種特性に大きく影響するとともに、多量の希少元素を要することなく新規な機能を発現させるため、その系統的理解が重要な研究課題となっている。そこで本計画研究では、代表的な結晶欠陥である「転位」を主対象として、転位の機能発現の源となる量子場を「転位機能コア」と位置づけ、それと材料機能の相関を解明することで、「機能コアのモデリング」を達成する。

Outline of Final Research Achievements

In recent years, dislocations have attracted much attention for their abilities to produce new functionalities based on unique atomic arrangements around them. However, the mechanisms of such functionalities had not yet been fully elucidated. In this study, the mechanisms by dislocations are investigated both experimentally and theoretically. First, we systematically investigated the dislocation-induced phenomena using first-principles calculations. By combining the obtained results with model experiments, it was found that the interaction with carriers has a significant effect on glide motions of dislocations. Theoretical analysis of the dislocation-induced changes in thermal conductivity revealed that thermal conductivity of materials may be controlled through microstructure of the dislocations.

Academic Significance and Societal Importance of the Research Achievements

本研究において、転位による材料機能発現のメカニズムを系統的に検討した結果、転位と光や熱、電子との相互作用について、これまでに無い、より体系的な理解が得られ、転位による機能発現メカニズムを説明することが可能となった。また、この研究成果に伴い、転位による従来にない発光特性の発現を発見した。これにより、転位を用いた材料開発が世界的にも注目される研究分野へと成長した。さらには、転位組織を作り込むことで材料の熱伝導性を制御する指針も得られた。このように、材料機能を悪くすると考えられていた転位を、逆転の発想で積極的に利用した材料機能の開発を現実にした点は本研究の大きな意義と言える。

Report

(6 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • Research Products

    (18 results)

All 2024 2023 2021 2020 2019 Other

All Journal Article (11 results) (of which Int'l Joint Research: 5 results,  Peer Reviewed: 11 results,  Open Access: 5 results) Presentation (6 results) (of which Int'l Joint Research: 2 results,  Invited: 3 results) Remarks (1 results)

  • [Journal Article] Bringing the photoplastic effect in ZnO to light: A photoindentation study on pyramidal slip2024

    • Author(s)
      Oguri Hiroto、Li Yan、Tochigi Eita、Fang Xufei、Tanigaki Kenichi、Ogura Yu、Matsunaga Katsuyuki、Nakamura Atsutomo
    • Journal Title

      Journal of the European Ceramic Society

      Volume: 44 Issue: 2 Pages: 1301-1305

    • DOI

      10.1016/j.jeurceramsoc.2023.09.060

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Photoplastic effect in MgO single crystals2023

    • Author(s)
      Ogura Yu、Tsuchiya Yuki、Hoshino Sena、Yokoi Tatsuya、Matsunaga Katsuyuki
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 10 Pages: 628-631

    • DOI

      10.2109/jcersj2.23060

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Direct observation of intrinsic core structure of a partial dislocation in ZnS2023

    • Author(s)
      Feng Bin、Hoshino Sena、Miao Bin、Wei Jiake、Ogura Yu、Nakamura Atsutomo、Tochigi Eita、Matsunaga Katsuyuki、Ikuhara Yuichi、Shibata Naoya
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 10 Pages: 659-664

    • DOI

      10.2109/jcersj2.23065

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Strain-rate insensitive photoindentation pop-in behavior in ZnS single crystals at room temperature2023

    • Author(s)
      Li Yan、Oguri Hiroto、Matsubara Ayaka、Tochigi Eita、Fang Xufei、Ogura Yu、Matsunaga Katsuyuki、Nakamura Atsutomo
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 10 Pages: 685-689

    • DOI

      10.2109/jcersj2.23064

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Enhanced reduction of thermal conductivity across kink dislocation textures in magnesium oxide2023

    • Author(s)
      Sekimoto Wataru、Fujii Susumu、Yoshiya Masato
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 10 Pages: 595-599

    • DOI

      10.2109/jcersj2.23066

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-10-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Shedding new light on the dislocation-mediated plasticity in wurtzite ZnO single crystals by photoindentation2023

    • Author(s)
      Li Yan、Fang Xufei、Tochigi Eita、Oshima Yu、Hoshino Sena、Tanaka Takazumi、Oguri Hiroto、Ogata Shigenobu、Ikuhara Yuichi、Matsunaga Katsuyuki、Nakamura Atsutomo
    • Journal Title

      Journal of Materials Science and Technology

      Volume: 156 Pages: 206-216

    • DOI

      10.1016/j.jmst.2023.02.017

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] High-Density Frenkel Defects as Origin of N-Type Thermoelectric Performance and Low Thermal Conductivity in Mg3Sb2-Based Materials2021

    • Author(s)
      T. Kanno, H. Tamaki, M. Yoshiya, H. Uchiyama, S. Maki, M. Takata, Y. Miyazaki
    • Journal Title

      Advanced Functional Materials

      Volume: 31 Issue: 13 Pages: 2008469-2008469

    • DOI

      10.1002/adfm.202008469

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Advanced superhard composite materials with extremely improved mechanical strength by interfacial segregation of dilute dopants2020

    • Author(s)
      T. Nishi, K. Ktsunaga, T. Mitsuoka, Y. Okimura, Y. Katsu
    • Journal Title

      Scientific Reports

      Volume: 10 Issue: 1 Pages: 21008-21008

    • DOI

      10.1038/s41598-020-78064-0

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantitative prediction of grain boundary thermal conductivities from local atomic environments2020

    • Author(s)
      S. Fujii, T. Yokoi, C. A. J. Fisher, H. Moriwake, M. Yoshiya
    • Journal Title

      Nature Communications

      Volume: 11 Issue: 1 Pages: 1854-1854

    • DOI

      10.1038/s41467-020-15619-9

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Neural-network interatomic potential for grain boundary structures and their energetics in silicon2020

    • Author(s)
      T. Yokoi, Y. Noda, A. Nakamura, K. Matsunaga
    • Journal Title

      Physical Review Materials

      Volume: 4 Issue: 1 Pages: 14605-14605

    • DOI

      10.1103/physrevmaterials.4.014605

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Dependence of excess vibrational entropies on grain boundary structures in MgO: A first-principles lattice dynamics2020

    • Author(s)
      T. Yokoi, Y. Arakawa, K. Ikawa, A. Nakamura, K. Matsunaga
    • Journal Title

      Physical Review Materials

      Volume: 4 Issue: 2 Pages: 26002-26002

    • DOI

      10.1103/physrevmaterials.4.026002

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] Electronic and Atomic Structures of Crystal Defect Cores in Advanced Materials2023

    • Author(s)
      Katsuyuki Matsunaga
    • Organizer
      The 3rd Materials Research Meeting (MRM 2023) / The 24th IUMRS-International Conference in Asia (IUMRS-ICA 2023)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum structures of dislocation cores in inorganic semiconductor crystals2023

    • Author(s)
      Katsuyuki Matsunaga
    • Organizer
      The 4th Workshop on Functional Materials Science (FMS2023)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機能コアの計算設計2023

    • Author(s)
      松永克志
    • Organizer
      日本金属学会 2023年秋期(第173回)講演大会
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 機能コアに基づく材料科学の確立に向けて2020

    • Author(s)
      松永克志
    • Organizer
      日本金属学会 2020年秋期(第167回)講演大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] SrTiO3小角粒界における転位と電気特性2019

    • Author(s)
      丸山凌平
    • Organizer
      日本金属学会主催 第2回材料機能特性のアーキテクチャー研究会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 暗室下で発現する無機化合物結晶の柔軟性と転位欠陥2019

    • Author(s)
      松永克志、 大島優、 中村篤智
    • Organizer
      第13回 物性科学領域横断研究会 (領域合同研究会)
    • Related Report
      2019 Annual Research Report
  • [Remarks] 機能コアの材料科学

    • URL

      https://www.core.mp.pse.nagoya-u.ac.jp/

    • Related Report
      2019 Annual Research Report

URL: 

Published: 2019-07-04   Modified: 2025-01-30  

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