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Combination of Computational Chemistry and Chemical Insights into the Nature of Transition Metal Elements: Case Study on Metal Nitrides

Research Project

Project/Area Number 15K14128
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Inorganic materials/Physical properties
Research InstitutionHiroshima University

Principal Investigator

Kei Inumaru  広島大学, 工学研究科, 教授 (80270891)

Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2016: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2015: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords第一原理計算 / 窒化物 / マテリアルズインフォマティクス / 一窒化物 / モノナイトライド / 3d遷移金属
Outline of Final Research Achievements

In this study, we examined the properties of transition metal mononitrides (ScN - CuN) from the viewpoint of the difference from corresponding oxides, and discussed how the characteristics of transition metal elements appears especially in the stability of the mononitrides. The approaches were made from both calculations and experiments. The results of the first principles calculations for the nitrides of Ni to Cu revealed that the influence of the energy of the anti-bonding orbitals are very important to understand the trend of the stability. The main concept of the present research will contribute to the enhancement of the utilization of first principle calculation by experimental chemists to understand the properties of solids using their chemical insights.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (3 results)

All 2017 2016

All Journal Article (1 results) (of which Peer Reviewed: 1 results,  Open Access: 1 results,  Acknowledgement Compliant: 1 results) Presentation (2 results) (of which Int'l Joint Research: 1 results,  Invited: 1 results)

  • [Journal Article] Roles of interfaces in nanostructured composites: nanocatalysts, sponge crystals and thin films2016

    • Author(s)
      K. Inumaru
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 124 Issue: 10 Pages: 1110-1115

    • DOI

      10.2109/jcersj2.16112

    • NAID

      130005606005

    • ISSN
      1348-6535, 1882-0743
    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Presentation] Stability of Transition Metal Nitrides Analyzed by Thermal Decomposition and First Principle Calculations2017

    • Author(s)
      K. Inumaru, N. Furuichi
    • Organizer
      The 15th International Conference on Advance Materials (IUMRS-ICAM 2017, Symposium A-6)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 遷移金属窒化物薄膜の熱分解挙動と第一原理計算による解析2016

    • Author(s)
      古市音央太、宇野 智仁、犬丸 啓
    • Organizer
      日本セラミックス協会2016年年会
    • Place of Presentation
      早稲田大学西早稲田キャンパス(東京都新宿区)
    • Year and Date
      2016-03-14
    • Related Report
      2015 Research-status Report

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Published: 2015-04-16   Modified: 2019-03-29  

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