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Applications of Cluster Variation Method to various internal freedom of alloys

Research Project

Project/Area Number 26289227
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypePartial Multi-year Fund
Section一般
Research Field Physical properties of metals/Metal-base materials
Research InstitutionTohoku University

Principal Investigator

Mohri Tetsuo  東北大学, 金属材料研究所, 特任教授 (20182157)

Project Period (FY) 2014-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥11,830,000 (Direct Cost: ¥9,100,000、Indirect Cost: ¥2,730,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2014: ¥8,710,000 (Direct Cost: ¥6,700,000、Indirect Cost: ¥2,010,000)
Keywords有限温度磁性 / 規則相の緩和過程 / 変位型相変態 / 内部自由度 / クラスター変分法 / 経路確率法 / 金属物性 / 局所格子変位 / 磁気変態 / 合金内部自由度 / 連続変位クラスター変分法 / 局所変位
Outline of Final Research Achievements

In an alloy, various internal freedoms such as atomic configuration, atomic displacement, magnetic spin configuration etc exist, and their excitations as well as evolution plays key roles for emerging various functional and structural properties. It is, however, quite a difficult task to describe an accurate free energy of a system with multiple internal freedoms. In the present studies, we developed efficient method based on (Continuous Displacement) Cluster Variation Method to convert internal freedom of alloys to configurational freedom of atomic species which is the central concern of conventional Cluster Variation Method. Among various results, finite temperature magnetism of fcc-Ni, order-order relaxation process associated with quenching operation on Ni3Al and displacive phase transition on a two-dimensional square lattice are emphasized.

Report

(5 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • 2014 Annual Research Report
  • Research Products

    (42 results)

All 2018 2017 2016 2015 2014 Other

All Int'l Joint Research (1 results) Journal Article (17 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 15 results,  Open Access: 1 results,  Acknowledgement Compliant: 1 results) Presentation (24 results) (of which Int'l Joint Research: 14 results,  Invited: 11 results)

  • [Int'l Joint Research] University of Texas, Austin(米国)

    • Related Report
      2016 Annual Research Report
  • [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 and Tetsuo Mohri
    • Journal Title

      Materials Transactions

      Volume: 59 Pages: 338-347

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Modelling of a displacive transformation in two-dimensional system within four-body approximation of Continuous Displacement Cluster Variation Method2018

    • Author(s)
      Naoya Kiyokane and Tetsuo Mohri
    • Journal Title

      Philosophical Magazine

      Volume: 98 Pages: 1005-1017

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] B2-disorder phase boundary calculations in Fe rich region of Fe-Si binary system with tetrahedron approximation of CVM2017

    • Author(s)
      Naoya Kiyokane, Ying Chen, Takako Yamashita, Masaharu Nagoshi, Takaaki Iguchi and Tetsuo Mohri
    • Journal Title

      CALPHAD

      Volume: 56. Pages: 207-214

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Cluster Variation Method as a Theoretical Tool for the Study of Phase Transformation2017

    • Author(s)
      Tetsuo Mohri
    • Journal Title

      METALLURGICAL AND MATERIALS TRANSACTIONS A

      Volume: - Issue: 6 Pages: 2753-2770

    • DOI

      10.1007/s11661-017-3989-x

    • Related Report
      2017 Annual Research Report 2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Mechanical properties of Fe-rich Si alloy from Hamiltonian2017

    • Author(s)
      T. Mohri, Y. Chen, M. Kohyama, S. Ogata, A. Saengdeejing, S.K. Bhattacharya, M. Wakeda, S. Shinzato, H. Kimizuka
    • Journal Title

      npj Computational Materials-Nature

      Volume: 3 Issue: 1 Pages: 10-10

    • DOI

      10.1038/s41524-017-0012-4

    • Related Report
      2017 Annual Research Report 2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] A Molecular Dynamics Study of Partitionless Solidification and Melting of Al-Cu Alloys2017

    • Author(s)
      Sankar Kumar Deb Nath, Yasushi Shibuta, Munekazu Ohno, Tomohiro Takaki and Tetsuo Mohri
    • Journal Title

      ISIJ International

      Volume: 57 Pages: 1774-1779

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Mechanical properties of Fe rich Fe-Si alloys: ab-initio local bulk-modulus viewpoint2017

    • Author(s)
      Bhattacharya, Somesh; Kohyama, Masanori; Tanaka, Shingo; Shiihara, Yoshinori; Saengdeejing, Arkapol ; Chen, Ying; Mohri, Tetsuo
    • Journal Title

      Mater. Res. Express

      Volume: 4

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] B2-disorder phase boundary calculations in Fe rich region of Fe-Si binary system with tetrahedron approximation of CVM2017

    • Author(s)
      Naoya Kiyokane, Ying Chen, Takako Yamashita, Masaharu Nagoshi, Takaaki Iguchi and Tetsuo Mohri
    • Journal Title

      CALPHAD

      Volume: 56 Pages: 207-214

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Approximate solutions to the cluster variation free energies by the variable basis cluster expansion2016

    • Author(s)
      J.M. Sanchez and T. Mohri
    • Journal Title

      Computational Materials Science

      Volume: 122 Pages: 301-306

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Lattice Statistics and Dynamics within Cluster Variation Method2016

    • Author(s)
      Ysunori Yamada and Tetsuo Mohri
    • Journal Title

      Materials Transaction

      Volume: 57 Pages: 481-487

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ternary eutectic dendrites: Pattern formation and scaling properties2015

    • Author(s)
      Laszlo Ratkai, Attila Szallas, Tamas Pusztai, Tetsuo Mohri and Laszlo Granasy
    • Journal Title

      The Journal of Chemical Physics

      Volume: 142 Pages: 154501-154501

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] 166.Analysis of Non-Monotonic Temperature Behavior of the Coefficient of Thermal Expansion in Fe-Ni Alloys Studied by First-Principles Cluster Variation Method2015

    • Author(s)
      Ryo Yamada, Ying Chen and Tetsuo Mohri
    • Journal Title

      Materials Trans.

      Volume: 56 Pages: 1501-1504

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 167.First-principles calculations of stability and phase equilibria in the Fe-Ni system2015

    • Author(s)
      Tetsuo Mohri
    • Journal Title

      J. Mater. Sci.

      Volume: 50 Pages: 7705-7712

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative Evaluation of Phase Field Microstructure Based on the Variational Principle2014

    • Author(s)
      Kenji Iseya and Tetsuo Mohri
    • Journal Title

      Materials Trans.

      Volume: 55 Pages: 489-492

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Quantitative Evaluation of Phase Field Microstructure by the Spectral Analysis2014

    • Author(s)
      Kenji iseya, Seiji Miura and Tetsuo Mohri
    • Journal Title

      J. Phase Equilibria and Diffusion

      Volume: 35. Pages: 788-793

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Fe-PtのL10相の相安定性、相平衡の第一原理計算2014

    • Author(s)
      毛利哲夫、陳迎
    • Journal Title

      ふぇらむ

      Volume: 19 Pages: 6-12

    • Related Report
      2014 Annual Research Report
  • [Journal Article] スピノーダルオーダリングの第一原理計算2014

    • Author(s)
      毛利哲夫
    • Journal Title

      まてりあ

      Volume: 53 Pages: 394-399

    • NAID

      130004687159

    • Related Report
      2014 Annual Research Report
  • [Presentation] Cluster Variation Method Applied to a Phase Transformation2018

    • Author(s)
      Tetsuo Mohri
    • Organizer
      TMS2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-principles Calculation of Self-diffusion of Oxygen in Zirconia2018

    • Author(s)
      Ying Chen, Hubin Luo and Tesuo Mohri
    • Organizer
      TMS2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Analysis of free energy calculation of alloy system: case study of Fe-rich Si alloy2017

    • Author(s)
      陳迎, Arkapol Saengdeejing, 毛利哲夫
    • Organizer
      APAM (Asia-Pacific Academy of Materials) 25th Anniversary Meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] First-principles Modeling of Several Functional Oxides2017

    • Author(s)
      Ying Chen, Arkapol Saengdeejing, Tetsuo Mohri and Shuichi Iwata
    • Organizer
      TOEO 10 (10th International Symposium on Transparent Oxide and Related Materials for Electronics Optics
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Integrated study of mechanical properties and analysis of free energy calculation of Si-steel2017

    • Author(s)
      陳迎, Arkapol Saengdeejing, 毛利哲夫
    • Organizer
      Steelsim2017, Qingdao, China
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 「ポスト京」時代のスーパーコンピュテーション2017

    • Author(s)
      毛利哲夫
    • Organizer
      日本金属学会2017年秋期講演大会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Full fir First-principles Calculation of Coefficient of Oxygen Self-diffusion in t-ZrO22017

    • Author(s)
      Ying Chen, Hubin Luo, Lei Wang and Tetsuo Mohri
    • Organizer
      ACCMS-vo12
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Oxygen migration and local structure change in ZrO2 crystal with vacancies2017

    • Author(s)
      Yayoi Terada, Tetsuo Mohri
    • Organizer
      ACCMS-vo12
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Analysis of Bulk Modulus and Coefficient of Thermal Expansion of High Entropy Alloys by Cluster Variation Method2016

    • Author(s)
      Motoyuki Tsukamura, Kyosuke Yoshimi and Tetsuo Mohri
    • Organizer
      2014 MRS Fall Meeting and Exhibit
    • Place of Presentation
      Boston, USA
    • Year and Date
      2016-11-27
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-principles calculation of microstructural formation process of an alloy2016

    • Author(s)
      T. Mohri
    • Organizer
      IEEE NANO
    • Place of Presentation
      Sendai, Japan
    • Year and Date
      2016-08-22
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Relaxation Kinetics of an Alloy Studied by Path Probability Method2016

    • Author(s)
      Tetsuo MOHRI and Ryo Yamada
    • Organizer
      PRICM 9
    • Place of Presentation
      Kyoto, Japan
    • Year and Date
      2016-08-01
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Phase equilibrium calculation by Cluster Variation Method2016

    • Author(s)
      Tetsuo Mohri
    • Organizer
      APDIC World Round Robin Seminar
    • Place of Presentation
      Moscow, Russia
    • Year and Date
      2016-07-04
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Approximate solutions to the cluster variation free energies by the variable basis cluster expansion2016

    • Author(s)
      J.M. Sanchez and T. Mohri
    • Organizer
      CALPHAD XLV
    • Place of Presentation
      Awaji Island, Japan
    • Year and Date
      2016-05-29
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Cluster Variation Method as a Theoretical Tool for the Study of Phase Transformation2015

    • Author(s)
      Tetsuo Mohri
    • Organizer
      PTM2015 (International Conference on Soplid-Solid Phase Transformations in Inorganic Materials)
    • Place of Presentation
      Whistler, BC. Canada
    • Year and Date
      2015-06-28
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] CVM as a theoretical tool in Integrated Computational Materials Designing2015

    • Author(s)
      Tetsuo Mohri
    • Organizer
      1st US-Japan Materials Genome Workshop
    • Place of Presentation
      Tsukuba, Japan
    • Year and Date
      2015-06-23
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Recent Development of Phase Equilibria Calculations by CVM2015

    • Author(s)
      Tetsuo Mohri
    • Organizer
      TMS 2015
    • Place of Presentation
      Walt Disney World, Orlando, USA
    • Year and Date
      2015-03-16
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Configurational and Displacement Stabilitie of Alloys2014

    • Author(s)
      Tetsuo Mohri
    • Organizer
      2014 MRS Fall Meeting and Exhibit
    • Place of Presentation
      Hynes Convention Center, Boston, Mzssachusetts, USA
    • Year and Date
      2014-11-30 – 2014-12-05
    • Related Report
      2014 Annual Research Report
  • [Presentation] クラスター変分法を用いた散漫散乱強度の計算2014

    • Author(s)
      毛利哲夫
    • Organizer
      日本金属学会 2014年秋期講演大会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2014-09-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] クラスター変分法とフェーズフィールド法を用いた相変態過程の計算2014

    • Author(s)
      珍田祥宏、毛利哲夫
    • Organizer
      日本金属学会 2014年秋期講演大会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2014-09-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] Gaussian CVMを応用した熱力学特性の解析2014

    • Author(s)
      山田泰徳、毛利哲夫
    • Organizer
      日本金属学会 2014年秋期講演大会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2014-09-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] クラスター変分法を用いたFe-Niインバー合金の熱膨張係数の特異な温度挙動の一考察2014

    • Author(s)
      山田亮、毛利哲夫、陳迎
    • Organizer
      日本金属学会 2014年秋期講演大会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2014-09-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] An application of CVM to Phase Field Microstructure Image analysis2014

    • Author(s)
      K. Iseya, K. Mimura, S. Miura, T. Mohri
    • Organizer
      TOFA 2014 14th Discussion Meeting on Thermodynamics of Alloys
    • Place of Presentation
      Masaryk University, Brno, Czech
    • Year and Date
      2014-09-07 – 2014-09-11
    • Related Report
      2014 Annual Research Report
  • [Presentation] Multiscal Materials Phenomena2014

    • Author(s)
      Tetsuo Mohri
    • Organizer
      RIMS International Conference: Mathematical Challenge to a New Phase of Materials Science
    • Place of Presentation
      Kyoto University, Kyoto, Japan
    • Year and Date
      2014-08-04 – 2014-08-08
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Evaluation of Phase Field Image based on CVM and Spectral analysis2014

    • Author(s)
      Iseya, Kenji; Mimura, Kenshiro; Miura, Seiji; Mohri, Tetsuo
    • Organizer
      Calphad XLIII
    • Place of Presentation
      Changsha, Hunan, China
    • Year and Date
      2014-06-01 – 2014-06-06
    • Related Report
      2014 Annual Research Report

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Published: 2014-04-04   Modified: 2022-02-16  

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