Ab initio molecular dynamics study of bonding nature of liquid semiconductors under ultrahigh pressure

• Project/Area Number: 15K17722
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: Hiroshima Institute of Technology
• Principal Investigator: Ohmura Satoshi 広島工業大学, 工学部, 准教授 (90729352)
• Project Period (FY): 2015-04-01 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000); Fiscal Year 2016: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000); Fiscal Year 2015: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
• Keywords: 液体金属 / 液体半導体 / 第一原理分子動力学法 / 高圧物性 / 密度汎関数法 / 第一原理計算 / 分子動力学法 / 高圧

Outline of Final Research Achievements

Using ab initio molecular dynamics simulations, microscopic properties of liquid metals and semiconductors under ultrahigh pressure conditions have been investigated. It is found that a novel structure appears in liquid sodium at pressures of more than 100 GPa. We also clarified that network structures consisting mainly of As4 units exist in liquid As at lower pressures and that the correlation between the As4 units is the origin of an intermediate-range order. When pressure increases, the network structure disappears and metallization occurs. In addition, the knowledge acquired from this study was used for investigation of transport properties of melts which are important for earth science.

Research Products

• [Journal Article] Femtosecond Charge and Molecular Dynamics of I-containing organic molecules Induced by Intense X-Ray Free-Electron Laser Pulses (2016)
  • Author(s): K.Nagaya, K.Motomura, E.Kukk, Y.Takahashi, K.Yamazaki, S.Ohmura, H.Fukuzawa, S.Wada, S.Mondal, T.Tachibana, Y.Ito, R.Koga, T.Sakai, K.Matsunami, K.Nakamura, M.Kanno, A.Rudenko, C.Nicolas, X-J.Liu, C.Miron, Y.Zhang, Y.Jiang, J.Chen, M.Anand, D.E.Kim, K.Tono, M.Yabashi, M.Yao, H.Kono, K.Ueda
  • Journal Title: Faraday Discussions Volume: 194 Pages: 537-562
  • DOI: 10.1039/c6fd00085a
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Ultrafast Dynamics of a Nucleobase Analogue Illuminated by a Short Intense X-ray Free Electron Laser Pulse (2016)
  • Author(s): K. Nagaya, K. Motomura, E. Kukk, H. Fukuzawa, S. Wada, T. Tachibana, Y. Ito, S. Mondal, T. Sakai, K. Matsunami, R. Koga, S. Ohmura, Y. Takahashi, M. Kanno, A. Rudenko, C. Nicolas, X.-J. Liu, Y. Zhang, J. Chen, M. Anand, Y. H. Jiang, D.-E. Kim, K. Tono, M. Yabashi, H. Kono, C. Miron, M. Yao, and K. Ueda
  • Journal Title: Phys. Rev. X Volume: 6 Issue: 2 Pages: 0210351-9
  • DOI: 10.1103/physrevx.6.021035
  • NAID: 120005774654
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Doping effect on photoabsorption and charge-separation dynamics in light- harvesting organic molecule (2016)
  • Author(s): S. Ohmura, K. Tsuruta, F. Shimojo, and A. Nakano
  • Journal Title: AIP Advances Volume: 6 Issue: 1 Pages: 015305-17
  • DOI: 10.1063/1.4939848
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Crystalline anisotropy of shock-induced phenomena: omni-directional multiscale shock technique (2016)
  • Author(s): K. Shimamura, M. Misawa, S. Ohmura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
  • Journal Title: Applied Physics Letters Volume: 108 Issue: 7 Pages: 071901-15
  • DOI: 10.1063/1.4942191
  • NAID: 120005842515
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Dissociation Dynamics of Ethylene Molecules on a Ni Cluster Using Ab Initio Molecular Dynamics Simulationse (2016)
  • Author(s): K. Shimamura, Y. Shibuta, S. Ohmura, Rizal Arifin, F. Shimojo
  • Journal Title: Journal of Physics: Condensed Matter Volume: 28 Issue: 14 Pages: 145001-113
  • DOI: 10.1088/0953-8984/28/14/145001
  • Peer Reviewed
• [Journal Article] Structural Changes of Short- and Intermediate-Range Order in Liquid Arsenic under Pressure (2015)
  • Author(s): S. Ohmura, A. Chiba, Y. Yanagawa, A. Koura, K. Tsuji, and F. Shimojo
  • Journal Title: Journal of the Physical Society of Japan Volume: 84 Issue: 9 Pages: 094602-16
  • DOI: 10.7566/jpsj.84.094602
  • NAID: 40020588254
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Charge and nuclear dynamics induced by deep inner-shell multiphoton ionization of CH3I molecules by intense X-ray free-electron laser pulses (2015)
  • Author(s): K. Motomura, E. Kukk, H. Fukuzawa, S. Wada, K. Nagaya, S. Ohmura, S. Mondal, T. Tachibana, Y. Ito, R. Koga, T. Sakai, K. Matsunami, A. Rudenko, C. Nicolas, X.-J. Liu, C. Miron, Y. Zhang, Y. Jiang, J. Chen, M. Anand, D.E. Kim, K. Tono, M. Yabashi, M. Yao, and K. Ueda
  • Journal Title: The Journal of Physical Chemistry Letters Volume: 6 Issue: 15 Pages: 2944-2949
  • DOI: 10.1021/acs.jpclett.5b01205
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Intermolecular correlations of racemic mixtures – comparison between liquid S2Cl2 and Se2Br2 (2015)
  • Author(s): H. Shimakura, Y. Kawakita, S. Ohmura, K. Ohara, S. Takeda & S. Ohno
  • Journal Title: Molecular Physics: An International Journal at the Interface Between Chemistry and Physics Volume: 114 Issue: 2 Pages: 297303-297303
  • DOI: 10.1080/00268976.2015.1100345
  • Peer Reviewed
• [Presentation] 超高圧下における液体鉄―ニッケル混合系の輸送特性 (2017)
  • Author(s): 大村訓史
  • Organizer: 日本物理学会 第72回年次大会
  • Place of Presentation: 大阪大学, （大阪府、豊中市）
  • Year and Date: 2017-03-17
• [Presentation] 高圧下における玄武岩メルトの粘性と局所構造 (2016)
  • Author(s): 大村訓史
  • Organizer: 日本物理学会2106年秋季大会
  • Place of Presentation: 金沢大学、（石川県、金沢市）
  • Year and Date: 2016-09-13
• [Presentation] 液体硫黄の圧力誘起構造変化の微視的機構 (2016)
  • Author(s): 大村訓史
  • Organizer: 日本物理学会2106年秋季大会
  • Place of Presentation: 金沢大学、（石川県、金沢市）
  • Year and Date: 2016-09-13
• [Presentation] 構造不規則系の原子ダイナミクス：第一原理分子動力学シミュレーション (2016)
  • Author(s): 大村訓史
  • Organizer: 日本セラミックス協会 第29回秋季シンポジウム
  • Place of Presentation: 広島大学、（広島県、東広島市）
  • Year and Date: 2016-09-07
  • Invited
• [Presentation] Photoexcited Charge Dynamics in Light-Harvesting Organic Molecules (2016)
  • Author(s): Satoshi Ohmura
  • Organizer: The 20th International Annual Symposium on Computational Science and Engineering
  • Place of Presentation: Kasetsaet University, Thailand
  • Year and Date: 2016-07-27
  • Int'l Joint Research / Invited
• [Presentation] Viscosity of Basaltic Melt under High Pressure: ab initio Molecular Dynamics Simulations (2016)
  • Author(s): Satoshi Ohmura
  • Organizer: 日本地球惑星科学連合大会2016
  • Place of Presentation: 幕張メッセ、（千葉県、千葉市）
  • Year and Date: 2016-05-22
• [Presentation] 高圧下における液体硫黄の構造と電子状態 (2016)
  • Author(s): 大村訓史
  • Organizer: 日本物理学会 第71回年次大会
  • Place of Presentation: 東北学院大学(宮城県・仙台市)
  • Year and Date: 2016-03-19
• [Presentation] 超高圧環境下における液体酸素の構造：第一原理分子動力学シミュレーション (2015)
  • Author(s): 大村訓史
  • Organizer: 第56回高圧討論会
  • Place of Presentation: JMSアステールプラザ(広島県・広島市)
  • Year and Date: 2015-11-10
  • Invited
• [Presentation] Doping Effect on Photoabsorption and Charge Dynamics in Molecular Graphene-Fullerene Heterojunction (2015)
  • Author(s): Satoshi Ohmura
  • Organizer: 2nd International Symposium on Advances Materials Having Multi-Degrees-of-Freedom
  • Place of Presentation: Kumamoto University (Kumamoto)
  • Year and Date: 2015-11-02
  • Int'l Joint Research / Invited
• [Presentation] 液体Asの中距離構造と局所構造の圧力依存性 (2015)
  • Author(s): 大村訓史
  • Organizer: 日本物理学会2105年秋季大会
  • Place of Presentation: 関西大学(大阪府・吹田市)
  • Year and Date: 2015-09-16
• [Presentation] 液体アルカリ金属の超高圧下における構造と電子状態 (2015)
  • Author(s): 大村訓史
  • Organizer: 日本物理学会2105年秋季大会
  • Place of Presentation: 関西大学(大阪府・吹田市)
  • Year and Date: 2015-09-16
• [Presentation] Charge dynamics in Light-Harvesting Organic Supermolecule (2015)
  • Author(s): Satoshi Ohmura
  • Organizer: 2nd International Symposium on Computational Materials and Biological Science
  • Place of Presentation: Nagoya University (Nagoya)
  • Year and Date: 2015-08-31
  • Int'l Joint Research / Invited
• [Presentation] Energy transport in liqht harvesting molecules (2015)
  • Author(s): Satoshi Ohmura
  • Organizer: 1st International Conference on Computational Design and Simulation of Materials
  • Place of Presentation: Shenyang(China)
  • Year and Date: 2015-08-17
  • Int'l Joint Research / Invited