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Anharmonicity of the lattice vibration in shape memory alloys: quantitative analyses based on first-principles calculations

Research Project

Project/Area Number 16K18228
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical properties of metals/Metal-base materials
Research InstitutionKyoto University

Principal Investigator

Ikeda Yuji  京都大学, 大学院工学研究科, 特定助教 (90710450)

Project Period (FY) 2016-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2016: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords形状記憶合金 / 第一原理計算 / 格子振動(フォノン) / 不規則合金 / 非調和効果 / フォノン / 分子動力学法 / マルテンサイト変態温度
Outline of Final Research Achievements

We formulate and implement a first-principles-based method to analyze the lattice vibration in disordered alloys to elucidate the lattice vibrational properties of shape memory alloys with nonstoichiometric composition ratios and its contribution to the order-disorder transition. We apply this method to various models of disordered alloys including high-entropy alloys and found characteristic behaviors in their phonon spectra such as peak broadening and peak discontinuity. We also found from the analysis on magnetic disordered alloys that the phonon spectra largely depend on the magnetic states of the alloys. We furthermore analyze the force constants in disordered alloys in detail and elucidate its dependences on element-pairs and on interatomic distances.

Report

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

    (11 results)

All 2018 2017 2016 Other

All Int'l Joint Research (1 results) Journal Article (4 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 4 results,  Open Access: 3 results,  Acknowledgement Compliant: 1 results) Presentation (6 results) (of which Int'l Joint Research: 5 results)

  • [Int'l Joint Research] Max-Planck Institut fuer Eisenforschung(ドイツ)

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Temperature-dependent phonon spectra of magnetic random solid solutions2018

    • Author(s)
      Ikeda, Y, Kormann, F, Dutta, B, Carreras, A, Seko, A, Neugebauer, J and Tanaka, I
    • Journal Title

      NPJ COMPUTATIONAL MATERIALS

      Volume: 4 Issue: 1 Pages: 7-7

    • DOI

      10.1038/s41524-018-0063-1

    • NAID

      120006523830

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Phonon broadening in high entropy alloys2017

    • Author(s)
      Koermann Fritz、Ikeda Yuji、Grabowski Blazej、Sluiter Marcel H. F.
    • Journal Title

      npj Computational Materials

      Volume: 3 Issue: 1 Pages: 36-36

    • DOI

      10.1038/s41524-017-0037-8

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] First-principles screening of structural properties of intermetallic compounds on martensitic transformation2017

    • Author(s)
      Lee, J, Ikeda, Y, and Tanaka I
    • Journal Title

      NPJ COMPUTATIONAL MATERIALS

      Volume: 3 Issue: 1 Pages: 52-52

    • DOI

      10.1038/s41524-017-0053-8

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Mode decomposition based on crystallographic symmetry in the band-unfolding method2017

    • Author(s)
      Yuji Ikeda, Abel Carreras, Atsuto Seko, Atsushi Togo, and Isao Tanaka
    • Journal Title

      PHYSICAL REVIEW B

      Volume: 95 Issue: 2 Pages: 024305-024305

    • DOI

      10.1103/physrevb.95.024305

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] Phonon-Band Unfolding for Disordered Crystalline Systems2016

    • Author(s)
      Yuji Ikeda
    • Organizer
      The 19th Asian workshop on First-Principles Electronic Structure Calculations (ASIAN-19)
    • Place of Presentation
      National Chiao Tung University, Hsinchu, Taiwan
    • Year and Date
      2016-11-01
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Phonon dispersion relations of disordered alloys using the band-unfolding method2016

    • Author(s)
      Yuji Ikeda, Abel Carreras, Atsuto Seko, Atsushi Togo, and Isao Tanaka
    • Organizer
      Ab initio Description of Iron and Steel: Mechanical Properties (ADIS2016)
    • Place of Presentation
      Ringberg Castle, Rottach-Egern, Germany
    • Year and Date
      2016-10-03
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Band-unfolding法を用いた不規則合金のフォノン分散関係の解析2016

    • Author(s)
      池田 裕治,Abel Carreras, 世古 敦人,東後 篤史,田中 功
    • Organizer
      日本金属学会2017年秋期講演大会(第159回)
    • Place of Presentation
      大阪大学 豊中キャンパス
    • Year and Date
      2016-09-22
    • Related Report
      2016 Research-status Report
  • [Presentation] Dynamical Stability of Shape Memory Alloys from First-Principles2016

    • Author(s)
      Yuji Ikeda, Abel Carreras, Atsushi Togo, and Isao Tanaka
    • Organizer
      5th International Conference on Ferromagnetic Shape Memory Alloys (ICFSMA’16)
    • Place of Presentation
      Hotel Metropolitan Sendai, Sendai, Japan
    • Year and Date
      2016-09-06
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Phonon Band-Unfolding for Disordered Alloys Based on First-Principles2016

    • Author(s)
      Yuji Ikeda, Atsuto Seko, Atsushi Togo, and Isao Tanaka
    • Organizer
      9th Pacific Rim International Congress on Advanced Materials and Processing (PRICM-9)
    • Place of Presentation
      Kyoto International Conference Center, Sendai, Japan
    • Year and Date
      2016-08-03
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Unfolding of Phonon Modes of Disordered Alloys: a First-Principles Study2016

    • Author(s)
      Yuji Ikeda, Atsuto Seko, Atsushi Togo, and Isao Tanaka
    • Organizer
      The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC5)
    • Place of Presentation
      WINC AICHI, Nagoya, Japan
    • Year and Date
      2016-05-11
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research

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Published: 2016-04-21   Modified: 2019-03-29  

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