Ab initio molecular dynamics study of bonding nature of liquid semiconductors under ultrahigh pressure
| Project/Area Number |
15K17722
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Hiroshima Institute of Technology |
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Principal Investigator |
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| Project Period (FY) |
2015-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥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)
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| 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 |
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| 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.
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Report
(3 results)
Research Products
(21 results)
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[Journal Article] Femtosecond Charge and Molecular Dynamics of I-containing organic molecules Induced by Intense X-Ray Free-Electron Laser Pulses2016
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
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Journal Title
Faraday Discussions
Volume: 194
Pages: 537-562
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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[Journal Article] Ultrafast Dynamics of a Nucleobase Analogue Illuminated by a Short Intense X-ray Free Electron Laser Pulse2016
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
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Journal Title
Phys. Rev. X
Volume: 6
Issue: 2
Pages: 0210351-9
DOI
NAID
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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[Journal Article] Charge and nuclear dynamics induced by deep inner-shell multiphoton ionization of CH3I molecules by intense X-ray free-electron laser pulses2015
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
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Journal Title
The Journal of Physical Chemistry Letters
Volume: 6
Issue: 15
Pages: 2944-2949
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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