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First-principles study on formation mechanism of Nd-O for high coercivity magnets

Research Project

Project/Area Number 23560826
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Structural/Functional materials
Research InstitutionTohoku University

Principal Investigator

CHEN Ying  東北大学, 工学(系)研究科(研究院), 教授 (40372403)

Project Period (FY) 2011-04-28 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2012: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2011: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords希土類磁石 / Nd-O / 粒界構造 / 生成機構 / 第一原理計算 / Cu / 高保磁力
Outline of Final Research Achievements

To have a thorough understanding on the formation mechanism of disordered fcc-NdOx phase formed at the interface of Nd/Nd-Fe-B, and its relation to the surface coercivity, ground state analysis for whole oxygen concentration in Nd-O has been performed by combing the LSDA+U and the Cluster Expansion Method (CEM). Systematic calculations revealed that a sequent fcc-based structures formed by introducing oxygen vacancies into NdO is stable in almost all 0-50% oxygen concentration range, whereas in a series hcp-based structures developed from hp5-Nd2O3 no stable structure is observed, which coincides with the experiments very well. Large scale interface calculations show that the NdOx-fcc/Nd-dhcp is more stable, further explained the relation between the phase stability and coercivity. The stability and binding properties of the Cu-doped Cu-fcc-NdOx structures which was reported to be favorite for increasing coercivity are investigated.

Report

(4 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (16 results)

All 2015 2014 2013 2012 Other

All Journal Article (1 results) (of which Peer Reviewed: 1 results,  Open Access: 1 results,  Acknowledgement Compliant: 1 results) Presentation (15 results) (of which Invited: 9 results)

  • [Journal Article] Formation of the Fcc-NdOx Phase at Nd/Nd-Fe-B Interface: a First-principles Modelling2014

    • Author(s)
      Ying Chen, Arkapol Saengdeejing, Masashi Matsuura and Satoshi Sugimoto
    • Journal Title

      JOM

      Volume: 66 Issue: 7 Pages: 1133-1137

    • DOI

      10.1007/s11837-014-1004-1

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Presentation] Phase stabilities of Dy-Nd and Dy-Fe binary systems2015

    • Author(s)
      Ying Chen, Arkapol Saengdeejing, Ken Suzuki, Hideo Miura, Satoshi Sugimoto
    • Organizer
      日本金属学会2014春期大会
    • Place of Presentation
      東京大学、東京
    • Year and Date
      2015-03-18 – 2015-03-20
    • Related Report
      2014 Annual Research Report
  • [Presentation] First-principles calculation of phase stability of the Dy-Nd and Fe-Dy2014

    • Author(s)
      Ying Chen, Arkapol Saengdeejing, Masashi Matsuura, Satoshi Sugimoto
    • Organizer
      The Asian Consortium on Computational Materials Science- 9th Virtual Conference (ACCMS-VO9)
    • Place of Presentation
      OIST(Okinawa Institute of Science and Technology), Okinawa, Japan
    • Year and Date
      2014-12-20 – 2014-12-22
    • Related Report
      2014 Annual Research Report
  • [Presentation] First-principles modelling of fcc-NdOx phase formation at Nd/Nd-Fe-B interface2014

    • Author(s)
      Ying Chen, Arkapol Saengdeejing, Ken Suzuki, Hideo Miura, Masashi Matsuura, Satoshi Sugimoto
    • Organizer
      The 7th International Workshop on Advanced Materials Science- IWAMSN 2014
    • Place of Presentation
      Halong, Vietnam
    • Year and Date
      2014-11-02 – 2014-11-06
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Investigation for phases stabilty of alloys system through first-principles calculations2014

    • Author(s)
      Arkapol Saengdeejing, Ying Chen, Ken Suzuki, Hideo Miura, Masashi Matsuura, Satoshi Sugimoto
    • Organizer
      University of Science and Technology Beijing (USTB) Invited Lecture
    • Place of Presentation
      USTB, Beijing, China
    • Year and Date
      2014-06-09
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Electronic structures and formation mechanism of Nd‐O in Nd‐Fe‐B magnets2014

    • Author(s)
      Arkapol Saengdeejing, Ying Chen, Ken Suzuki, Hideo Miura, Masashi Matsuura, Satoshi Sugimoto
    • Organizer
      CALPHAD XLIII
    • Place of Presentation
      Changsha, Hunan, China
    • Year and Date
      2014-06-01 – 2014-06-06
    • Related Report
      2014 Annual Research Report
  • [Presentation] Formation of the Fcc-NdOx phase at Nd/Nd-Fe-B interface: a first-principles modeling2014

    • Author(s)
      Ying Chen, Arkapol Saengdeejing, Ken Suzuki, Hideo Miura, Satoshi Sugimoto
    • Organizer
      TMS2014, Symposiuim of "Magnetic Materials for Energy Applications IV"
    • Place of Presentation
      Diego, USA
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Nd-Fe-B磁石粒界相Nd-Oの形成機構の第一原理モデリング2014

    • Author(s)
      陳迎、Arkapol SAENGDEEJING
    • Organizer
      日本金属学会2014春期大会
    • Place of Presentation
      東京
    • Related Report
      2013 Research-status Report
  • [Presentation] First-principles study of some rare-earth oxides2013

    • Author(s)
      Ying Chen
    • Organizer
      Workshop on recent progress in rare-earth using ab initio approaches
    • Place of Presentation
      Uppsala University, Sweden
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Nd-Fe-B磁石の粒界相Nd-Oの電子構造計算2013

    • Author(s)
      陳 迎
    • Organizer
      172委員会第26回研究会
    • Place of Presentation
      仙台
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 電子構造に基づく相安定性、相平衡及び物理特性の第一原理モデリング2013

    • Author(s)
      陳迎、Arkapol SAENGDEEJING、毛利哲雄、岩田修一
    • Organizer
      日本金属学会2013秋期大会
    • Place of Presentation
      金沢
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] First-principles modelling on formation and stability of fcc-NdOx at Nd/Nd-Fe-B interface2013

    • Author(s)
      Ying Chen
    • Organizer
      TKM-2013
    • Place of Presentation
      Madrid, Spain
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] First-principles modeling of formation and stability of fcc-NdOx at Nd/Nd-Fe-B interface2012

    • Author(s)
      Ying Chen, Satoshi Hirosawa, Shuichi Iwata
    • Organizer
      TOFA2012 (The Discussion Meeting for Thermodynamics of Alloys)
    • Place of Presentation
      Pula, Croatia
    • Related Report
      2012 Research-status Report
  • [Presentation] First-principles modeling of formation of fcc-NdOx at Nd/Nd-Fe-B interface2012

    • Author(s)
      Ying Chen, Satoshi Hirosawa, Shuichi Iwata
    • Organizer
      The 22th International Workshop on Rare-Earth Permanent Magnets and Application (REPM'12)
    • Place of Presentation
      Nagasaki, Japan
    • Related Report
      2012 Research-status Report
  • [Presentation] First principles study of properties of some industry materials

    • Author(s)
      Ying Chen
    • Organizer
      Special Seminar of Hoffmann-Ashcroft
    • Place of Presentation
      Cornell University, Ithaca, USA
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Formation mechanism of Nd-O at boundary phase of Nd-Fe-B magnet

    • Author(s)
      陳 迎
    • Organizer
      第10回元素戦略磁性材料ESICMMセミナー
    • Place of Presentation
      産総研(筑波)
    • Related Report
      2013 Research-status Report
    • Invited

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Published: 2011-08-05   Modified: 2019-07-29  

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