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Ab-initio Calculations for Phase Diagrams based on FPKKR and CVM including Long-range Interactions between Impurity Atoms

Research Project

Project/Area Number 16K06710
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical properties of metals/Metal-base materials
Research InstitutionNiihama National College of Technology

Principal Investigator

ASATO Mitsuhiro  新居浜工業高等専門学校, 数理科, 教授 (20353261)

Co-Investigator(Renkei-kenkyūsha) HOSHINO Toshiharu  静岡大学, 工学部, 名誉教授
Research Collaborator LIU Chang  統計数理研究所, ものづくりデータ科学研究センター, 特任助教
Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2017: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywords第一原理計算 / FPKKR法 / CVM / 格子欠陥 / 遠距離原子間相互作用 / 合金状態図 / 格子歪 / 状態図 / 原子間相互作用 / 格子振動効果 / 電子励起効果 / 金属物性 / 計算材料科学
Outline of Final Research Achievements

The ab-initio calculations have been performed for the solvus temperatures of Pd-based alloys. The interaction energies among the impurities in Pd are determined by the full-potential Korringa-Kohn-Rostoker Green’s function method (FPKKR), combined with the generalized gradient approximation (GGA) in the density functional theory (DFT). The configuration entropy calculations are based on the cluster variation method (CVM) within the tetrahedron approximation. In order to take into account the long-range 2-body interaction energies among the impurities, we renormalized the 1st-nearest neighbor interaction energy by including up to 10th nearest neighbor interaction energies.

Academic Significance and Societal Importance of the Research Achievements

材料物性を理解するためには状態図は不可欠である。本研究で用いるFPKKR法により計算した(局所格子歪と遠距離原子間相互作用を含む)種々の点欠陥エネルギーを用いて内部エネルギー項を正確に記述し、これに対応するCVMとの組み合わせによる自由エネルギーの第一原理計算法を確立すれば状態図計算の精度や信頼性を飛躍的に向上させることができ、新たな材料研究開発の発展に貢献できる。通常、KKR法以外の第一原理計算では不純物等の欠陥エネルギーを算出する際にスーパーセル等の近似を必要とするが、KKR法では無限結晶中の格子欠陥を正確に取り扱うことができるため、本研究は高精度の状態図計算に最も適している。

Report

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

    (6 results)

All 2019 2018

All Journal Article (4 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 4 results,  Open Access: 4 results) Presentation (2 results) (of which Int'l Joint Research: 1 results)

  • [Journal Article] Accuracy of Real Space Cluster Expansion for Total Energies of Pd-rich PdX (X=Rh, Ru) Alloys, based on Full-Potential KKR Calculations for Perfect and Impurity Systems2019

    • Author(s)
      Asato Mitsuhiro、Liu Chang、Fujima Nobuhisa、Hoshino Toshiharu、Chen Ying、Mohri Tetsuo
    • Journal Title

      MATEC Web of Conferences

      Volume: 264 Pages: 03002-03002

    • DOI

      10.1051/matecconf/201926403002

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Real Space Cluster Expansion for Total Energies of Pd-Rich PdX (X = Rh, Ru) Alloys, Based on Full-Potential KKR Calculations: An Approach from a Dilute Limit2018

    • Author(s)
      Chang Liu, Mitsuhiro Asato, Nobuhisa Fujima, Toshiharu Hoshino, Ying Chen and Tetsuo Mohri
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 59 Issue: 11 Pages: 1669-1676

    • DOI

      10.2320/matertrans.M2018194

    • NAID

      40021711574

    • ISSN
      1345-9678, 1347-5320
    • Year and Date
      2018-11-01
    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Interaction Energies Among Rh Impurities in Pd and Solvus Temperatures of Pd-Rich PdRh Alloys2018

    • Author(s)
      Chang Liu, Mitsuhiro Asato, Nobuhisa Fujima, Toshiharu Hoshino, Ying Chen, Tetsuo Mohri
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 59 Issue: 6 Pages: 883-889

    • DOI

      10.2320/matertrans.M2017409

    • NAID

      130006744085

    • ISSN
      1345-9678, 1347-5320
    • Year and Date
      2018-06-01
    • Related Report
      2018 Annual Research Report 2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Ab-Initio Calculations for Solvus Temperatures of Pd-Rich PdRu Alloys: Real-Space Cluster Expansion and Cluster Variation Method2018

    • Author(s)
      Chang Liu, Mitsuhiro Asato, Nobuhisa Fujima, Toshiharu Hoshino, Ying Chen, Tetsuo Mohri
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 59 Issue: 3 Pages: 338-347

    • DOI

      10.2320/matertrans.M2017292

    • NAID

      130006400695

    • ISSN
      1345-9678, 1347-5320
    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] Accuracy of Real Space Cluster Expansion for Total Energies of Pd-rich PdX (X=Rh, Ru) Alloys, based on Full-Potential KKR Calculations for Perfect and Impurity Systems2018

    • Author(s)
      Asato Mitsuhiro、Liu Chang、Fujima Nobuhisa、Hoshino Toshiharu、Chen Ying、Mohri Tetsuo
    • Organizer
      2nd International Conference on Composite Material, Polymer Science and Engineering (CMPSE2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Pd中のRh, Ru不純物溶解度限の第一原理計算:実空間クラスター展開2018

    • Author(s)
      安里光裕、劉暢、藤間信久、星野敏春、陳迎、毛利哲夫
    • Organizer
      日本金属学会2017年秋季講演大会
    • Related Report
      2017 Research-status Report

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

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