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Development of evaluation method of nuclear fuel thermophysical properties by first-principles calculation using large-scale computing

Research Project

Project/Area Number 16K06964
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Nuclear engineering
Research InstitutionJapan Atomic Energy Agency

Principal Investigator

Nakamura Hiroki  国立研究開発法人日本原子力研究開発機構, システム計算科学センター, 研究主幹 (40350483)

Research Collaborator Machida Masahiko  
Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2018: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2017: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2016: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords核燃料 / 第一原理計算 / 熱伝導率 / 比熱 / 二酸化トリウム / 二酸化プルトニウム / 核燃料物質 / 熱物性 / 熱伝導 / MOX燃料 / 二酸化アクチニド / 分子動力学 / 計算物理 / 原子力エネルギー / 強相関電子系
Outline of Final Research Achievements

Analyses by numerical simulation are needed in the development of nuclear power plants. Though these analyses require thermophysical data of nuclear fuels, it is difficult to accumulate experimental data owing to various limitations. In this study, adopting a first-principles calculation method which does not require any empirical parameter, we developed the scheme to evaluate thermal properties of nuclear fuel materials and confirmed its reliability. By this scheme, we can interpolate experimental thermophysical data with reliable numerical simulations and thus contribute to nuclear fuel developments and nuclear safety research.

Academic Significance and Societal Importance of the Research Achievements

第一原理計算によって核燃料の熱物性がシミュレーションできるようになったことで、燃料照射解析コードやシビアアクシデント解析コードに信頼性の高い熱物性値をデータの少ない高温領域でも提供することが可能となる。これによって、解析コードの信頼性が向上し、燃料開発や原子炉の安全研究に資することができる。また、今回は核燃料に注目したが、ここで開発する手法自体は他の物質への応用も可能であり、物性シミュレーションの発展に寄与し、計算機による材料設計等にも貢献することができる。

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (20 results)

All 2019 2018 2017 2016

All Journal Article (4 results) (of which Peer Reviewed: 4 results,  Acknowledgement Compliant: 1 results) Presentation (16 results) (of which Int'l Joint Research: 4 results,  Invited: 1 results)

  • [Journal Article] First-principles calculation study on phonon thermal conductivity of thorium and plutonium dioxides: Intrinsic anharmonic phonon-phonon and extrinsic grain-boundary?phonon scattering effects2019

    • Author(s)
      Nakamura Hiroki、Machida Masahiko
    • Journal Title

      Journal of Nuclear Materials

      Volume: 519 Pages: 45-51

    • DOI

      10.1016/j.jnucmat.2019.03.033

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A first-principles study on point defects in plutonium dioxide2018

    • Author(s)
      Nakamura Hiroki、Machida Masahiko
    • Journal Title

      Progress in Nuclear Science and Technology

      Volume: 5 Issue: 0 Pages: 132-135

    • DOI

      10.15669/pnst.5.132

    • ISSN
      2185-4823
    • Year and Date
      2018-11-01
    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Defect Chemistry and Basic Properties of Non-Stoichiometric PuO22017

    • Author(s)
      Masato Kato, Hiroki Nakamura, Masashi Watanabe, Taku Matsumoto, Masahiko Machida
    • Journal Title

      Defect and Diffusion Forum

      Volume: 375 Pages: 57-70

    • DOI

      10.4028/www.scientific.net/ddf.375.57

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] High-temperature properties of thorium dioxide: A first-principles molecular dynamics study2016

    • Author(s)
      Hiroki Nakamura, Masahiko Machida
    • Journal Title

      Journal of Nuclear Materials

      Volume: 478 Pages: 56-60

    • DOI

      10.1016/j.jnucmat.2016.05.042

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] 二酸化トリウムの機械学習分子動力学法シミュレーション2019

    • Author(s)
      奥村 雅彦、小林 恵太、中村 博樹、板倉 充洋、町田 昌彦
    • Organizer
      日本原子力学会2019年春の年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 二酸化アクチニドにおけるポーラロンの第一原理計算2019

    • Author(s)
      中村 博樹、町田 昌彦
    • Organizer
      日本原子力学会2019年春の年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 二酸化ウランおよびガンマ鉄のノンコリニア常磁性状態の第一原理計算2018

    • Author(s)
      板倉 充洋、沖田 泰良、中村 博樹
    • Organizer
      日本原子力学会2018年秋の大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 蛍石構造酸化物の熱物性評価2018

    • Author(s)
      加藤 正人、松本 卓、中村 博樹、町田 昌彦
    • Organizer
      日本原子力学会2018年秋の大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] A First-principles study on the mechanical properties of (Th,Pu)O22018

    • Author(s)
      Hiroki Nakamura, Masahiko Machida
    • Organizer
      Nuclear Materials Conference 2018 (NuMat 2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 第一原理計算による核燃料物質の物性評価2018

    • Author(s)
      中村博樹
    • Organizer
      第22回原子力計算科学セミナー
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] MOX燃料基礎特性の機構論的統合モデル,3; 比熱及び熱伝導率2018

    • Author(s)
      加藤正人、森本恭一、中村博樹、町田昌彦
    • Organizer
      日本原子力学会2018年春の年会
    • Related Report
      2017 Research-status Report
  • [Presentation] 第一原理計算による(Th,Pu)O2の機械的物性評価2018

    • Author(s)
      中村博樹、町田昌彦
    • Organizer
      日本原子力学会2018年春の年会
    • Related Report
      2017 Research-status Report
  • [Presentation] 第一原理計算によるMOX燃料の物性評価2017

    • Author(s)
      中村博樹 町田昌彦
    • Organizer
      日本原子力学会2017年春の年会
    • Place of Presentation
      東海大学(神奈川)
    • Year and Date
      2017-03-27
    • Related Report
      2016 Research-status Report
  • [Presentation] A First-principles study on point defects in plutonium dioxide2017

    • Author(s)
      Hiroki Nakamura. Masahiko Machida
    • Organizer
      ACTINIDES 2017
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Ab-initio calculations of thermal properties of actinide dioxides2017

    • Author(s)
      Masahiko Machida, Hiroki Nakamura. Masato Kato
    • Organizer
      ACTINIDES 2017
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] 二酸化プルトニウムの点欠陥に関する第一原理計算2017

    • Author(s)
      中村博樹、町田昌彦
    • Organizer
      日本原子力学会2017年秋の大会
    • Related Report
      2017 Research-status Report
  • [Presentation] 第一原理原子・分子シミュレーションの現状と原子力分野での研究進展2017

    • Author(s)
      町田昌彦、奥村雅彦、中村博樹、山口正剛
    • Organizer
      日本原子力学会2017年秋の大会
    • Related Report
      2017 Research-status Report
  • [Presentation] A First-principles study on thermal conductivity of actinide dioxides2016

    • Author(s)
      Hiroki Nakamura, Masahiko Machida
    • Organizer
      Nuclear Materials Conference 2016 (NuMat 2016)
    • Place of Presentation
      モンペリエ(フランス)
    • Year and Date
      2016-11-07
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-principles molecular dynamics study of high-temperature properties of thorium dioxide2016

    • Author(s)
      Masahiko Machida, Hiroki Nakamura
    • Organizer
      Nuclear Materials Conference 2016 (NuMat 2016)
    • Place of Presentation
      モンペリエ(フランス)
    • Year and Date
      2016-11-07
    • Related Report
      2016 Research-status Report
  • [Presentation] 第一原理計算による核燃料の熱伝導率評価2016

    • Author(s)
      中村博樹 町田昌彦
    • Organizer
      日本原子力学会2016年秋の大会
    • Place of Presentation
      久留米シティプラザ(福岡)
    • Year and Date
      2016-09-07
    • Related Report
      2016 Research-status Report

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Published: 2016-04-21   Modified: 2020-03-30  

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