Large-scale first-principles simulations of non-adiabatic and non-equilibrium phenomena in nano-structured materials
Project/Area Number |
16K05478
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Research Field |
Mathematical physics/Fundamental condensed matter physics
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Research Institution | Kumamoto University |
Principal Investigator |
Shimojo Fuyuki 熊本大学, 大学院先端科学研究部(理), 教授 (60253027)
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Co-Investigator(Kenkyū-buntansha) |
高良 明英 熊本大学, 事務局, 教室系技術職員 (70537092)
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Research Collaborator |
MISAWA Masaaki
KUMAZOE Hiroyuki
UCHIDA Yuichi
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Project Period (FY) |
2016-04-01 – 2019-03-31
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Project Status |
Completed (Fiscal Year 2018)
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Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2018: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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Keywords | 構造不規則系 / 非断熱過程 / ナノ組織化 / 第一原理計算 / 計算物理 / シミュレーション |
Outline of Final Research Achievements |
We have investigated the chemical reaction processes involving ions and electrons in nano-structured materials under electronic excitation by non-adiabatic and non-equilibrium first-principles molecular-dynamics simulations. The relation between the atomic structure and the excitation density in molybdenum di-sulphide is clarified. The life time of excitons in titanium di-oxide nanosheets is studied in relation to oxygen defects. By investigating the chemical reaction between molybdenum tri-oxide and sulphur molecules, the production process of molybdenum di-sulphide is discussed. Also, the mechanism of discharge reaction at the electrode of lithium-ion battery is examined based on the simulations of the desorption process of lithium ions from iron oxide clusters.
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Academic Significance and Societal Importance of the Research Achievements |
本研究では、ナノメートルスケールでイオンや電子が起こす反応過程を第一原理的に調べ種々の成果を得た。これらの知見は、リチウムイオン電池電極における化学反応過程の最適化や有機太陽電池におけるエネルギー輸送過程の効率化等を考える上で有用であり、環境負荷が小さく再生可能な新エネルギーを有効利用した持続可能な次世代エネルギー社会の構築へ繋がるものである。
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Report
(4 results)
Research Products
(113 results)
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[Journal Article] Polytypism in Ultra-Thin Tellurium2019
Author(s)
A. Apte, E. Bianco, A. Krishnamoorthy, S. Yazdi, R. Rao, N. Glavin, H. Kumazoe, V. Varshney, A. Roy, F. Shimojo, E. Ringe, R. K. Kalia, A. Nakano, C. S. Tiwary P. Vashishta, V. Kochat, and P. M. Ajayan
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Journal Title
2D Materials
Volume: 6
Issue: 1
Pages: 015013-015013
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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[Journal Article] Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering2019
Author(s)
I. C. Tung, A. Krishnamoorthy, S. Sadasivam, H. Zhou, Q. Zhang, K. L. Seyler, G. Clark, E. M. Mannebach, C. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S. Song, S. Nelson, H. Kumazoe, F. Shimojo, R. K. Kalia, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, and H. Wen
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Journal Title
Nature Photonics
Volume: 印刷中
Issue: 6
Pages: 425-430
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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[Journal Article] Electronic structures and impurity cluster features in Mg-Zn-Y alloys with a synchronized long-period stacking ordered phase2018
Author(s)
S. Hosokawa, K. Maruyama, K. Kobayashi, J. R. Stellhorn, B. Paulus, A. Koura, F. Shimojo, T. Tsumuraya, M. Yamasaki, Y. Kawamura, S. Yoshioka, and H. Sato
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Journal Title
Journal of Alloys and Compounds
Volume: 762
Pages: 797-805
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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[Journal Article] Viscoelastic anomaly accompanying anti-crossing behaviour in liquid As2Se32018
Author(s)
M. Inui, A. Q. R. Baron, Y. Kajihara, K. Matsuda, S. Hosokawa, K. Kimura, Y. Tsuchiya, F. Shimojo, M. Yao, S. Tsutsui, D. Ishikawa, and K. Tamura
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Journal Title
Journal of Physics: Condensed Matter
Volume: 30
Issue: 28
Pages: 28LT02-28LT02
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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[Journal Article] Ultrafast non-radiative dynamics of atomically thin MoSe22017
Author(s)
Lin Ming-Fu、Kochat Vidya、Krishnamoorthy Aravind、Bassman Lindsay、Weninger Clemens、Zheng Qiang、Zhang Xiang、Apte Amey、Tiwary Chandra Sekhar、Shen Xiaozhe、Li Renkai、Kalia Rajiv、Ajayan Pulickel、Nakano Aiichiro、Vashishta Priya、Shimojo Fuyuki、Wang Xijie、Fritz David M.、Bergmann Uwe
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Journal Title
Nature Communications
Volume: 8
Issue: 1
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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[Presentation] Anisotropic shock response of poly (p-phenylene terephthalamide) (PPTA) and its implications for aramid-based fibers performance2018
Author(s)
Paulo Branicio, Subodh Tiwari, Kohei Shimamura, F. Shimojo, Aiichiro Nakano, Rajiv Kalia, Priya Vashishta
Organizer
TMS 2018 Annual Meeting & Exhibition (March 11-15, 2018, Phoenix Convention Center, Phoenix, Arizona, USA)
Related Report
Int'l Joint Research / Invited
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[Presentation] Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials2018
Author(s)
K. Liu, S. Tiwari, C. Sheng, A. Krishnamoorthy, S. Hong, P. Rajak, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, M. Kunaseth, S. Naserifar, W. A. Goddard III, Y. Luo, Nichols A. Romero, and F. Shimojo
Organizer
ScalA18: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systemsheld in conjunction with SC18
Related Report
Int'l Joint Research
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[Presentation] Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering2018
Author(s)
I-C. Tung, A. Krishnamoorthy, S.r Sadasivam, H. Zhou, Q. Zhang, K. Seyler, G. Clark, E. Mannebach, C. M. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S.n Song, S. Nelson, H. Kumazoe, F. Shimojo, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, H. Wen
Organizer
APS March Meeting 2019
Related Report
Int'l Joint Research
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