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Theoretical design of superalloys by a quantitative modelling based on first principles calculations

Research Project

Project/Area Number 17K18998
Research Category

Grant-in-Aid for Challenging Research (Exploratory)

Allocation TypeMulti-year Fund
Research Field Materials engineering and related fields
Research InstitutionNational Institute for Materials Science

Principal Investigator

SAHARA RYOJI  国立研究開発法人物質・材料研究機構, 構造材料研究拠点, 主幹研究員 (30323075)

Co-Investigator(Kenkyū-buntansha) 大野 かおる  横浜国立大学, 大学院工学研究院, 教授 (40185343)
長田 俊郎  国立研究開発法人物質・材料研究機構, 構造材料研究拠点, 主幹研究員 (50596343)
戸田 佳明  国立研究開発法人物質・材料研究機構, 構造材料研究拠点, 主幹研究員 (60343878)
Project Period (FY) 2017-06-30 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥6,500,000 (Direct Cost: ¥5,000,000、Indirect Cost: ¥1,500,000)
Fiscal Year 2018: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2017: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Keywords第一原理計算 / 耐熱合金 / 自由エネルギー計算 / 繰り込み / ニッケル / ポテンシャル繰り込み / 格子モデル / 微細組織制御 / フェーズフィールドモデル / 熱力学的特性 / 等温析出曲線図 / 組織自由エネルギー法
Outline of Final Research Achievements

In the present study, the thermodynamic properties of binary alloys for high temperature are evaluated. In order to obtain quantitatively accurate results, the results of first-principles calculations are mapped onto the fcc lattice using the renormalization technique, which can overcome some shortcomings of lattice-gas models such as neglecting vibrational entropy as well as local distortion. The fundamental idea of the scheme is making a new (renormalized) potential function for discretized space without changing the value of the partition function for continuous space. We show that the renormalized potential gives quantitative thermodynamic properties by using the scheme in Ni-based alloys.
While, the phase stability of bcc and hcp binary titanium alloys Ti-X (X = Mo, Nb, Al, and Zr) are also theoretically evaluated using first-principles calculations and a Debye model. The results are compared with the conventional CALPHAD data.

Academic Significance and Societal Importance of the Research Achievements

微細組織の制御や平衡状態の記述が、合金設計の基本となるが、それに必要なシミュレーション手法であるTTP図やフェーズフィールド法など、古典的な描像に基づく連続体モデルに対する一般的な問題として、計算に必要なパラメーターの正当化、実験との定量的な議論や特性予測の困難さが挙げられる。本研究により、これらの問題点を抜本的に解決し、整合析出物分散による耐熱超合金強化機構の、世界最高水準の精度を有する理論定量予測モデル構築を目指す。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (16 results)

All 2020 2019 2018 2017 Other

All Int'l Joint Research (2 results) Presentation (13 results) (of which Int'l Joint Research: 9 results,  Invited: 3 results) Book (1 results)

  • [Int'l Joint Research] デルフト工科大学(オランダ)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] オハイオ州立大学(米国)

    • Related Report
      2019 Annual Research Report
  • [Presentation] 耐熱材料設計の第一原理計算2020

    • Author(s)
      佐原亮二、S. Maaouia、S. K. Bhattacharya、M. H. F. Sluiter、松永哲也、田淵正明、上田恭介、成島尚之
    • Organizer
      ナノ学会第17回大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Theoretical investigation of the phase stability and elastic properties of Ti-X alloys2020

    • Author(s)
      Ryoji Sahara, Wenchong Zhou, and Koichi Tsuchiya
    • Organizer
      The 14th Conference on Titanium
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Mechanisms of oxidation of pure and Si-segregated α-Ti surfaces2020

    • Author(s)
      Somesh K. Bhattacharya, Ryoji Sahara, Kyosuke Ueda, and Takayuki Narushima
    • Organizer
      The 14th Conference on Titanium
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical and experimental study of oxidation in pure and Si-segregated α-Ti surfaces2020

    • Author(s)
      Ryoji Sahara, Somesh Kr. Bhattacharya, Satoshi Suzuki, Kyosuke Ueda, and Takayuki Narushima
    • Organizer
      The 10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Atomistic modeling of defects and precipitates in high-strength heat resistant steels2020

    • Author(s)
      M. Souissi, M. H. F. Sluiter, T. Matsunaga, M. Tabuchi, M. J. Mills, and R. Sahara
    • Organizer
      The 10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Thermodynamic properties in Ni based alloys using a first principles renormalized potential2019

    • Author(s)
      R. Sahara, T. Osada, S. Bhattacharyya, and Kaoru Ohno
    • Organizer
      TMS2019, 148th Annual Meeting & Exhibition
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Design of High Temperature Materials by First Principles Based Thermodynamic Calculations2018

    • Author(s)
      R. Sahara, S. K. Bhattacharya, K. Ueda, T. Narushima, T. Osada, S. Bhattacharyya, and K. Ohno
    • Organizer
      The 16th Discussion Meeting on Thermodynamics of Alloys(TOFA2018)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理繰り込みポテンシャルを用いたNiAl系合金の熱力学的諸特性2017

    • Author(s)
      佐原亮二、長田俊郎、S. Bhattacharrya、大野かおる
    • Organizer
      ポスト「京」重点課題(7)サブ課題E「高信頼性構造材料」 H29年度第一回研究会
    • Related Report
      2017 Research-status Report
  • [Presentation] Thermodynamic properties in NiAl system by a first-principles renormalized potential2017

    • Author(s)
      Ryoji Sahara, Toshio Osada, Swastibrata Bhattacharyya, and Kaoru Ohno
    • Organizer
      14th International Conference on Creep and Fracture of Engineering Materials and Structures (Creep2017)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] 第一原理繰り込みポテンシャルを用いたNiAl系合金の熱力学的諸特性評価2017

    • Author(s)
      佐原亮二、長田俊郎、S. Bhattacharrya、大野かおる
    • Organizer
      第2回CDMSI(ポスト「京」重点課題(7))研究会
    • Related Report
      2017 Research-status Report
  • [Presentation] 第一原理繰り込みポテンシャルを用いたNiAl系合金の状態図計算2017

    • Author(s)
      佐原亮二、長田俊郎、S. Bhattacharrya、大野かおる
    • Organizer
      日本金属学会秋期大会
    • Related Report
      2017 Research-status Report
  • [Presentation] Thermodynamic properties in Ni-Al system using a face-centered-cubic lattice model with a first-principles renormalized potential2017

    • Author(s)
      Ryoji Sahara, Toshio Osada, Swastibrata Bhattacharyya, and Kaoru Ohno
    • Organizer
      第3回CDMSI(ポスト「京」重点課題(7))シンポジウム
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Thermodynamic properties in Ni-Al system using a face-centered-cubic lattice model with a first-principles renormalized potential2017

    • Author(s)
      Ryoji Sahara, Toshio Osada, Swastibrata Bhattacharyya, and Kaoru Ohno
    • Organizer
      12th Asian Consortium on Computational Materials Science - Virtual Organization
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Book] 計算ナノ科学 第一原理計算の基礎と高機能ナノ材料への適用2019

    • Author(s)
      大野かおる、中村振一郎、水関 博志、佐原 亮二
    • Total Pages
      272
    • Publisher
      近代科学社
    • ISBN
      9784764950306
    • Related Report
      2019 Annual Research Report

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Published: 2017-07-21   Modified: 2021-02-19  

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