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First-principles search for metallic and superconducting phases in compressed solid hydrogen

Research Project

Project/Area Number 15K17707
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Condensed matter physics II
Research InstitutionOsaka University

Principal Investigator

Ishikawa Takahiro  大阪大学, 基礎工学研究科, 特任助教(常勤) (40423082)

Project Period (FY) 2015-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2015: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Keywords固体水素 / 水素化合物 / 金属化 / 高温超伝導 / 第一原理計算 / 結晶構造予測 / ポテンシャルエネルギー面トレッキング / 遺伝的アルゴリズム / 超伝導 / 硫黄水素化物 / 結晶構造探索
Outline of Final Research Achievements

I theoretically searched for novel metallic and room-temperature superconducting phases in solid hydrogen under high-pressure using potential energy surface trekking. New high-pressure phases have not been discovered yet, whereas a new finding was obtained in the metallic phase from 500 to 600 GPa, in which Cs-IV-type structure takes shuttlewise distortion. In addition, I also investigated hydrogen compounds expected to have a potential for high-temperature superconductivity, using genetic algorithm technique. A novel sulfur-hydrogen compound H5S2 was predicted to be thermodynamically stable phase at around 110 GPa and show the superconducting critical temperature of 50-70 K, reproducing the experimental data. These results suggest that room-temperature superconductivity at pressures accessible by experiments, i.e. less than 360 GPa, is difficult to be obtained in pure solid hydrogen, whereas it is sufficiently expected in hydrogen compounds.

Report

(3 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • Research Products

    (28 results)

All 2017 2016 2015 Other

All Journal Article (2 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 2 results,  Open Access: 1 results,  Acknowledgement Compliant: 1 results) Presentation (24 results) (of which Int'l Joint Research: 9 results,  Invited: 9 results) Remarks (2 results)

  • [Journal Article] Crystal Structure of the Superconducting Phase of Sulfur Hydride2016

    • Author(s)
      Mari Einaga, Masafumi Sakata, Takahiro Ishikawa, Katsuya Shimizu, Mikhail I. Eremets, Alexander P. Drozdov, Ivan A. Troyan, Naohisa Hirao, and Yasuo Ohishi
    • Journal Title

      Nature Physics

      Volume: 12 Issue: 9 Pages: 835-838

    • DOI

      10.1038/nphys3760

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Superconducting H5S2 phase in sulfur-hydrogen system under high-pressure2016

    • Author(s)
      T. Ishikawa, A. Nakanishi, K. Shimizu, H. Katayama-Yoshida, T. Oda, and N. Suzuki
    • Journal Title

      Scientific Reports

      Volume: 6 Issue: 1 Pages: 23160-23160

    • DOI

      10.1038/srep23160

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Presentation] 高圧極限環境下における物質の結晶構造と超伝導性に関する第一原理的研究2017

    • Author(s)
      石河孝洋
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学豊中キャンパス
    • Year and Date
      2017-03-17
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] ドープされた硫化水素における超伝導の第一原理計算2017

    • Author(s)
      中西章尊、石河孝洋、清水克哉
    • Organizer
      日本物理学会第72回年次大会
    • Place of Presentation
      大阪大学豊中キャンパス
    • Year and Date
      2017-03-17
    • Related Report
      2016 Annual Research Report
  • [Presentation] 計算科学とデータ科学の融合による高温超伝導水素化物の探索2017

    • Author(s)
      石河孝洋
    • Organizer
      ナノテクイニシャティブ研究会「マテリアルズ・インフォマティクス・ネットワーク」
    • Place of Presentation
      有馬温泉メープル有馬(神戸市)
    • Year and Date
      2017-01-09
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] アルゴン水素化物の結晶構造と超伝導に関する第一原理的研究2016

    • Author(s)
      石河孝洋、中西章尊、清水克哉、小田竜樹
    • Organizer
      第57回高圧討論会
    • Place of Presentation
      筑波大学大学会館(つくば市)
    • Year and Date
      2016-10-26
    • Related Report
      2016 Annual Research Report
  • [Presentation] 第一原理計算による酸素-水素系化合物の高圧相探索2016

    • Author(s)
      首藤祐希、石河孝洋、中西章尊、小田竜樹、清水克哉
    • Organizer
      第57回高圧討論会
    • Place of Presentation
      筑波大学大学会館(つくば市)
    • Year and Date
      2016-10-26
    • Related Report
      2016 Annual Research Report
  • [Presentation] First-principles study on superconductivity in hydrogen compounds under high-pressure2016

    • Author(s)
      T. Ishikawa
    • Organizer
      EU-JAPAN Workshop on Computational Materials Design and Realization for Spintronics, Moltronics, Quantronics, Superconductivity and Topotronics
    • Place of Presentation
      Peter Grunberg Institute, Julich Research Centre, Julich (Germany)
    • Year and Date
      2016-09-18
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] アルゴン水素化物の超伝導性に関する第一原理的研究2016

    • Author(s)
      石河孝洋、中西章尊、清水克哉、小田竜樹
    • Organizer
      日本物理学会2016年秋季大会
    • Place of Presentation
      金沢大学
    • Year and Date
      2016-09-12
    • Related Report
      2016 Annual Research Report
  • [Presentation] First-principles prediction of superconducting H5S2 phase in sulfur-hydrogen system2016

    • Author(s)
      T. Ishikawa, A. Nakanishi, K. Shimizu, H. Katayama-Yoshida, T. Oda, and N. Suzuki
    • Organizer
      54th EHPRG Meeting
    • Place of Presentation
      Bayreuth (Germany)
    • Year and Date
      2016-09-04
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Crystal structure in sulfur hydride under high pressure2016

    • Author(s)
      M. Einaga, M. Sakata, T. Ishikawa, K. Shimizu, M. I. Eremets, A. P. Drozdov, S. Imada, N. Hirao, and Y. Ohishi
    • Organizer
      The 17th International Conference on High Pressure in Semiconductor Physics (HPSP-17) & Workshop on High-pressure Study on Superconducting (WHS)
    • Place of Presentation
      Sanjo Conference Hall (Bunkyo-ku, Tokyo)
    • Year and Date
      2016-08-07
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Superconducting H5S2 compound from first-principles2016

    • Author(s)
      T. Ishikawa, A. Nakanishi, K. Shimizu, H. Katayama-Yoshida, T. Oda, and N. Suzuki
    • Organizer
      The 17th International Conference on High Pressure in Semiconductor Physics (HPSP-17) & Workshop on High-pressure Study on Superconducting (WHS)
    • Place of Presentation
      Sanjo Conference Hall (Bunkyo-ku, Tokyo)
    • Year and Date
      2016-08-07
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 酸素-水素系化合物における高温超伝導相の第一原理的探索2016

    • Author(s)
      石河孝洋
    • Organizer
      豊田理研異分野若手交流会
    • Place of Presentation
      株式会社豊田自動織機グローバル研修センター/HAZU academy(愛知)
    • Year and Date
      2016-07-23
    • Related Report
      2016 Annual Research Report
  • [Presentation] 遺伝的アルゴリズムによる硫黄-水素系化合物の高圧相探索2016

    • Author(s)
      石河孝洋
    • Organizer
      物性研究所スパコン共同利用・CCMS合同研究会「計算物質科学の今と未来」
    • Place of Presentation
      東京大学物性研究所
    • Year and Date
      2016-04-04
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Prediction of superconducting H5S2 phase in compressed sulfur-hydrogen system2016

    • Author(s)
      T. Ishikawa
    • Organizer
      Workshop on Computational Nano-Materials Design and Realization for Energy-Saving and Energy-Creation Materials
    • Place of Presentation
      大阪大学
    • Year and Date
      2016-03-25
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 高圧力下における硫黄 水素系化合物の結晶構造と超伝導性に関する第一原理的研究2016

    • Author(s)
      石河孝洋、中西章尊、清水克哉、吉田博、小田竜樹、鈴木直
    • Organizer
      日本物理学会第71回年次大会
    • Place of Presentation
      東北学院大学
    • Year and Date
      2016-03-19
    • Related Report
      2015 Research-status Report
  • [Presentation] Pressure-induced superconductivity in sulfur-hydrogen system from first-principles2016

    • Author(s)
      T. Ishikawa
    • Organizer
      International Symposium on Computing Energy Landscape in Material Science and Particles Physics
    • Place of Presentation
      金沢大学
    • Year and Date
      2016-02-19
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 計算科学とデータ科学の融合による高圧下高温超伝導物質の探索2016

    • Author(s)
      石河孝洋
    • Organizer
      マテリアルズデータビリティサイエンス第1回ワークショップ
    • Place of Presentation
      大阪大学基礎工学研究棟
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算から予測される超伝導硫黄水素化物H5S22016

    • Author(s)
      石河孝洋
    • Organizer
      2016年度地球惑星科学・高圧物質科学研究会合同研究会
    • Place of Presentation
      関西学院大学梅田キャンパス
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] First-principles search for high pressure phases of O-H compounds2016

    • Author(s)
      Y. Shuto, T. Ishikawa, A. Nakanishi, T. Oda, and K. Shimizu
    • Organizer
      The 4th SKLSHM-KYOKUGEN Workshop on Materials at high pressure
    • Place of Presentation
      Jilin (China)
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 計算科学とデータ科学の融合による高温超伝導物質の探索2016

    • Author(s)
      石河孝洋
    • Organizer
      第1回大阪大学豊中地区研究交流会
    • Place of Presentation
      大阪大学会館アセンブリーホール(豊中市)
    • Related Report
      2016 Annual Research Report
  • [Presentation] First-principles study on sulfur hydride system under high-pressure2015

    • Author(s)
      T. Ishikawa, A. Nakanishi, K. Shimizu, H. Katayama-Yoshida, T. Oda, and N. Suzuki
    • Organizer
      International Symposium on Present and Future of Material Sciences
    • Place of Presentation
      大阪大学
    • Year and Date
      2015-11-17
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] 第一原理計算による固体水素高圧相の探索2015

    • Author(s)
      石河孝洋
    • Organizer
      第56回高圧討論会
    • Place of Presentation
      アステールプラザ(広島市)
    • Year and Date
      2015-11-10
    • Related Report
      2015 Research-status Report
  • [Presentation] 遺伝的アルゴリズムによる硫黄水素化物の高圧相探索2015

    • Author(s)
      石河孝洋、中西章尊、清水克哉、吉田博、小田竜樹、鈴木直
    • Organizer
      第56回高圧討論会
    • Place of Presentation
      アステールプラザ(広島市)
    • Year and Date
      2015-11-10
    • Related Report
      2015 Research-status Report
  • [Presentation] 遺伝的アルゴリズムによる高圧力下におけるHxSの結晶構造探索2015

    • Author(s)
      石河孝洋、中西章尊、清水克哉、吉田博、小田竜樹、鈴木直
    • Organizer
      日本物理学会2015年秋季大会
    • Place of Presentation
      関西大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Research-status Report
  • [Presentation] Crystal structure and superconductivity in atomic hydrogen: Deformation between I41/amd and Fddd2015

    • Author(s)
      T. Ishikawa, H. Nagara, T. Oda, N. Suzuki, and K. Shimizu
    • Organizer
      Joint AIRAPT-25 & EHPRG-53
    • Place of Presentation
      マドリード(スペイン)
    • Year and Date
      2015-08-30
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Remarks] 高温超伝導機構の解明につながる硫黄水素化物を発見

    • URL

      http://resou.osaka-u.ac.jp/ja/research/2016/20160323_1

    • Related Report
      2016 Annual Research Report
  • [Remarks] 世界初!-70℃の高温超伝導体の結晶構造を解明

    • URL

      http://resou.osaka-u.ac.jp/ja/research/2016/20160510_2

    • Related Report
      2016 Annual Research Report

URL: 

Published: 2015-04-16   Modified: 2020-05-15  

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