Updated on 2022/07/25

写真a

 
Hajime KIMIZUKA
 
Organization
Graduate School of Engineering Materials Design Innovation Engineering 1 Professor
Graduate School
Graduate School of Engineering
Undergraduate School
School of Engineering Materials Science and Engineering
Title
Professor
Contact information
メールアドレス
External link

Degree 3

  1. Ph.D. in Engineering ( 2006.9   Osaka University ) 

  2. Master of Engineering ( 1997.3   Waseda University ) 

  3. Bachelor of Engineering ( 1995.3   Waseda University ) 

Research Interests 5

  1. Materials modeling and simulation

  2. Mechanical properties and deformation mechanisms

  3. Structural materials

  4. Hydrogen-related materials

  5. Electronic and atomistic simulations

Research Areas 3

  1. Manufacturing Technology (Mechanical Engineering, Electrical and Electronic Engineering, Chemical Engineering) / Mechanics of materials and materials

  2. Nanotechnology/Materials / Structural materials and functional materials

  3. Nanotechnology/Materials / Metallic material properties

Current Research Project and SDGs 2

  1. Prediction and design of properties of hydrogen energy materials based on computational modeling

  2. Design of atomic structures and mechanical properties of high-strength metallic materials

Research History 6

  1. Nagoya University   Department of Materials Design Innovation Engineering, Graduate School of Engineering   Professor

    2020.4

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    Country:Japan

  2. Osaka University   Graduate School of Engineering Science   Guest Professor

    2020.4 - 2023.3

  3. Osaka University   Associate professor

    2007.10 - 2020.3

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    Country:Japan

  4. JRI Solutions, Ltd   Nano-Simulation Center

    2006.7 - 2007.9

  5. Japan Atomic Energy Research Institute (JAERI)   Center for Promotion of Computational Science and Engineering (CCSE)

    1998.4 - 2002.3

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    Country:Japan

  6. The Japan Research Institute, Limited   Science Division

    1997.4 - 2006.6

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    Country:Japan

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Education 3

  1. Osaka University   Graduate School of Engineering   Department of Mechanical System Engineering

    2004.10 - 2006.9

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    Country: Japan

  2. Waseda University   Graduate School, Division of Science and Engineering   Department of Mineral Resources Engineering

    1995.4 - 1997.3

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    Country: Japan

  3. Waseda University   Faculty of Science and Engineering   Department of Mineral Resources Engineering

    1991.4 - 1995.3

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    Country: Japan

Professional Memberships 8

  1. The Japan Institute of Metals and Materials

    2010.1

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  2. The Physical Society of Japan

    2000.7

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  3. The Society of Materials Science, Japan

    2007.10

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  4. The Japan Society of Mechanical Engineers

    2005.10

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  5. The Japan Institute of Light Metals

    2019.4

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  6. The Iron and Steel Institute of Japan

    2019.4

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  7. The Japan Society for Computational Engineering and Science

    2002

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  8. Materials Research Society (MRS)

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Awards 20

  1. JSMS Award for Academic Contribution

    2022.5   The Society of Materials Science, Japan (JSMS)  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  2. Best Presentation Award; The Society of Materials Science, Japan (JSMS) Committee on Multiscale Materials Mechanics

    2022.5   The Society of Materials Science, Japan (JSMS) Committee on Multiscale Materials Mechanics   Quantum analysis of isotope effects on hydrogen diffusion in palladium using machine-learning potentials

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  3. IOP Outstanding Reviewer Awards 2019

    2020.3   Institute of Physics (IOP)  

    Hajime Kimizuka

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    Award type:Honored in official journal of a scientific society, scientific journal  Country:United Kingdom

  4. JSMS Kansai Branch President Award

    2018.4   Kansai Branch of the Society of Materials Science, Japan (JSMS)  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

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  5. Best Paper Award in the 22th Conference on Computational Engineering and Science

    2017.9   The Japan Society for Computational Engineering and Science  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

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  6. Certificate of Merit for Best Presentation, JSME Computational Mechanics Division

    2016.4   JSME (The Japan Society of Mechanical Engineers) Computational Mechanics Division  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  7. Osaka University Presidential Awards for Encouragement

    2015.7   Osaka University  

    Hajime Kimizuka

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    Country:Japan

  8. Osaka University Presidential Awards for Encouragement

    2014.7   Osaka University  

    Hajime Kimizuka

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    Country:Japan

  9. Osaka University Presidential Awards for Encouragement

    2013.8   Osaka University  

    Hajime Kimizuka

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    Country:Japan

  10. Award from the President of Osaka University

    2012.9   Osaka University  

    Hajime Kimizuka

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    Country:Japan

  11. JSMS Award for Promising Researcher

    2012.5   The Society of Materials Science, Japan (JSMS)  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  12. Young Scientist Award of the Physical Society of Japan

    2012.3   The Physical Society of Japan (JPS)  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  13. The Best Paper Award; The Japan Institute of Metals and Materials

    2010.9   The Japan Institute of Metals and Materials (JIM)  

    Hajime Kimizuka, Hideki Mori, Hiroki Ushida, Shigenobu Ogata

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    Award type:Award from Japanese society, conference, symposium, etc. 

  14. Best Presentation Award; The Society of Materials Science, Japan (JSMS) Committee on Molecular Dynamics

    2009.5   The Society of Materials Science, Japan (JSMS) Committee on Molecular Dynamics  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  15. JSME Medal for Outstanding Paper

    2007.4   The Japan Society of Mechanical Engineers (JSME)  

    Hajime Kimizuka, Shigenobu Ogata, Yoji Shibutani

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  16. The Society of Materials Science, Japan (JSMS) Award for Best Presentation

    2006.6   The Society of Materials Science, Japan (JSMS)  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  17. Best Presentation Award; The Society of Materials Science, Japan (JSMS) Committee on Molecular Dynamics

    2005.8   The Society of Materials Science, Japan (JSMS) Committee on Molecular Dynamics  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  18. Award for Encouragement of Research in Materials Science

    2004.12   The Materials Research Society of Japan  

    Hajime Kimizuka

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

  19. 日本原子力研究所有功賞

    2003.6   日本原子力研究所  

    清水 大志, 君塚 肇, 蕪木 英雄

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    Country:Japan

  20. The Outstanding Paper Award; The Japan Society for Computational Engineering and Science (JSCES)

    2003.5   The Japan Society for Computational Engineering and Science (JSCES)  

    Futoshi Shimizu, Hajime Kimizuka, Hideo Kaburaki, Chuichi Arakawa

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    Award type:Award from Japanese society, conference, symposium, etc.  Country:Japan

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Papers 84

  1. Effects of excess Cu atoms on hydrogen permeability, solubility, and diffusivity in Pd-Cu alloy with B2-type crystal structures Reviewed

    Akihiro Mitsuhara, Hiroshi Yukawa, Hajime Kimizuka

    Journal of the Japan Institute of Metals and Materials   Vol. 86 ( 8 ) page: 140 - 148   2022.7

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    Authorship:Last author   Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.2320/jinstmet.J2022012

  2. Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium Invited Reviewed

    Hajime Kimizuka, Bo Thomsen, Motoyuki Shiga

    Journal of Physics: Energy   Vol. 4 ( 3 ) page: 034004   2022.7

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1088/2515-7655/ac7e6b

  3. Core structure and Peierls barrier of basal edge dislocations in Ti3AlC2 MAX phase Reviewed

    Rana Hossain, Hajime Kimizuka, Yoshinori Shiihara, Shigenobu Ogata

    Computational Materials Science   Vol. 209   page: 111366-1 - 111366-9   2022.6

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.commatsci.2022.111366

  4. Nucleation kinetics of the beta'' precipitate in dilute Mg-Y alloys: A kinetic Monte Carlo study Reviewed

    Heting Liao, Hajime Kimizuka, Akio Ishii, Jun-Ping Du, Shigenobu Ogata

    Scripta Materialia   Vol. 210   page: 114480-1 - 114480-4   2022.3

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.scriptamat.2021.114480

  5. Short-range order clusters in the long-period stacking/order phases with an intrinsic-I type stacking fault in Mg-Co-Y alloys Reviewed International coauthorship

    Kai Guan, Mariko Egami, Daisuke Egusa, Hajime Kimizuka, Michiaki Yamasaki, Yoshihito Kawamura, Eiji Abe

    Scripta Materialia   Vol. 207   page: 114282-1 - 114282-6   2022.1

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    DOI: 10.1016/j.scriptamat.2021.114282

  6. Atomistic Modeling of Nucleation of Guinier-Preston zones in Age-Hardenable Aluminum Alloys Invited Reviewed

    Hajime Kimizuka, Hiroshi Miyoshi, Akio Ishii, Shigenobu Ogata

    Materia Japan   Vol. 60 ( 8 ) page: 467 - 474   2021.8

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.2320/materia.60.467

  7. Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations Reviewed

    Hajime Kimizuka, Motoyuki Shiga

    Physical Review Materials   Vol. 5 ( 6 ) page: 065406-1 - 065406-9   2021.6

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevMaterials.5.065406

    Other Link: https://nagoya.repo.nii.ac.jp/records/2001916

  8. Elastic isotropy originating from heterogeneous interlayer elastic deformation in a Ti3SiC2 MAX phase with a nanolayered crystal structure Reviewed International coauthorship

    Ruxia Liu, Masakazu Tane, Hajime Kimizuka, Yuji Shirakami, Ken-ichi Ikeda, Seiji Miura, Koji Morita, Tohru S. Suzuki, Yoshio Sakka, Lianmeng Zhang, Tohru Sekino

    Journal of the European Ceramic Society   Vol. 41 ( 4 ) page: 2278 - 2289   2021.4

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    DOI: 10.1016/j.jeurceramsoc.2020.11.026

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  9. Competing nucleation of single- and double-layer Guinier–Preston zones in Al–Cu alloys Reviewed

    Hiroshi Miyoshi, Hajime Kimizuka, Akio Ishii, Shigenobu Ogata

    Scientific Reports   Vol. 11 ( 1 ) page: 4503-1 - 4503-11   2021.2

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s41598-021-83920-8

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  10. Diffusion Mechanisms of Hydrogen in Metals Explored via Path-Integral Methods Invited Reviewed

    Hajime Kimizuka, Shigenobu Ogata, Motoyuki Shiga

    Butsuri   Vol. 75 ( 8 ) page: 484 - 490   2020.8

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.11316/butsuri.75.8_484

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  11. Temperature-dependent nucleation kinetics of Guinier-Preston zones in Al-Cu alloys: An atomistic kinetic Monte Carlo and classical nucleation theory approach Reviewed

    Hiroshi Miyoshi, Hajime Kimizuka, Akio Ishii, Shigenobu Ogata

    Acta Materialia   Vol. 179   page: 262 - 272   2019.10

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.actamat.2019.08.032

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  12. Controlling factors for alignment of solute clusters in magnesium alloys: A first-principles analysis Invited Reviewed

    Hajime Kimizuka

    Journal of Japan Institute of Light Metals   Vol. 69 ( 9 ) page: 471 - 478   2019.9

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.2464/jilm.69.471

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  13. Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects Reviewed

    Hajime Kimizuka, Shigenobu Ogata, Motoyuki Shiga

    Physical Review B   Vol. 100 ( 2 ) page: 024104-1 - 024104-9   2019.7

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.100.024104

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  14. Hydrogen embrittlement controlled by reaction of dislocation with grain boundary in alpha-iron Reviewed International coauthorship

    Liang Wan, Wen-Tong Geng, Akio Ishii, Jun-Ping Du, Qingsong Mei, Nobuyuki Ishikawa, Hajime Kimizuka, Shigenobu Ogata

    International Journal of Plasticity   Vol. 112   page: 206 - 219   2019.1

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    DOI: 10.1016/j.ijplas.2018.08.013

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  15. Hydrogen trapping in carbon supersaturated α‑iron and its decohesion effect in martensitic steel Reviewed International coauthorship

    Wen-Tong Geng, Vei Wang, Jin-Xu Li, Nobuyuki Ishikawa, Hajime Kimizuka, Kaneaki Tsuzaki, Shigenobu Ogata

    Scripta Materialia   Vol. 149   page: 79 - 83   2018.5

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:Acta Materialia Inc  

    Our first-principles calculations demonstrate that hydrogen is more stable in carbon supersaturated martensite than in α‑iron, due to the carbon-induced tetragonality in martensite lattice. The trapped hydrogen leads to remarkable decohesion between (110) planes both inside the martensite and along the martensite/ferrite interface, with the former being more significant than the latter. This decohesion can explain recent precise observations that in martensite/ferrite dual-phase steels the hydrogen-promoted crack was initiated in the martensite region and that in lath martensite steel it propagated not on lath boundaries but showed quasi-cleavage feature along (110) planes at very high hydrogen concentration.

    DOI: 10.1016/j.scriptamat.2018.02.025

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  16. First-principles analysis on adsorption and bonding of 3-aminopropyltrimethoxysilane on silica substrate Reviewed

    Kenta Okada, Hajime Kimizuka, Shigenobu Ogata

    Zairyo/Journal of the Society of Materials Science, Japan   Vol. 67 ( 2 ) page: 229 - 234   2018.2

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    Authorship:Corresponding author   Language:Japanese   Publishing type:Research paper (scientific journal)   Publisher:Society of Materials Science Japan  

    In this study, the grafting modes of the silane coupling agent (3-aminopropyltriethoxysilane
    APTMS) that modifies the silica surface were analyzed by considering the chemical adsorption onto the surface and the self-condensation of the APTMS molecules. First-principles electronic state calculations were performed to evaluate the difference in energy among a variety of molecular forms of APTMS, which were supposed to arise from the surface adsorption of an APTMS molecule and the oligomer formation of APTMS molecules. The APTMS monomer exhibited an energetically stable structure via strong interactions of its OH groups and NH2 group with the OH groups on the silica surface. Furthermore, there was a possibility that an APTMS molecule can be covalently bonded by mono- and di-grafting with the silica substrate. In addition, we found that the APTMS undergoes condensation reaction between the molecules with forming an extended-chain type di-to tetramer, a cyclic tetramer, and a larger branched oligomer. Such oligomer formation was energetically favorable compared to the chemisorption onto the silica surface. The finding provides an insight for understanding the atomic details of network structures of silane coupling agent molecules in the interfacial region of composite materials.

    DOI: 10.2472/jsms.67.229

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  17. Mechanism of fast lattice diffusion of hydrogen in palladium: Interplay of quantum fluctuations and lattice strain Reviewed

    Hajime Kimizuka, Shigenobu Ogata, Motoyuki Shiga

    Physical Review B   Vol. 97 ( 1 ) page: 014102-1 - 014102-11   2018.1

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:American Physical Society  

    Understanding the underlying mechanism of the nanostructure-mediated high diffusivity of H in Pd is of recent scientific interest and also crucial for industrial applications. Here, we present a decisive scenario explaining the emergence of the fast lattice-diffusion mode of interstitial H in face-centered cubic Pd, based on the quantum mechanical natures of both electrons and nuclei under finite strains. Ab initio path-integral molecular dynamics was applied to predict the temperature- and strain-dependent free energy profiles for H migration in Pd over a temperature range of 150-600 K and under hydrostatic tensile strains of 0.0%-2.4%
    such strain conditions are likely to occur in real systems, especially around the elastic fields induced by nanostructured defects. The simulated results revealed that, for preferential H location at octahedral sites, as in unstrained Pd, the activation barrier for H migration (Q) was drastically increased with decreasing temperature owing to nuclear quantum effects. In contrast, as tetrahedral sites increased in stability with lattice expansion, nuclear quantum effects became less prominent and ceased impeding H migration. This implies that the nature of the diffusion mechanism gradually changes from quantum- to classical-like as the strain is increased. For H atoms in Pd at the hydrostatic strain of ∼2.4%, we determined that the mechanism promoted fast lattice diffusion (Q=0.11 eV) of approximately 20 times the rate of conventional H diffusion (Q=0.23 eV) in unstrained Pd at a room temperature of 300 K.

    DOI: 10.1103/PhysRevB.97.014102

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  18. Insignificant elastic-modulus mismatch and stress partitioning in two-phase Mg–Zn–Y alloys comprised of α-Mg and long-period stacking ordered phases Reviewed

    Masakazu Tane, Shogo Suzuki, Michiaki Yamasaki, Yoshihito Kawamura, Koji Hagihara, Hajime Kimizuka

    Materials Science and Engineering A   Vol. 710 ( 5 ) page: 227 - 239   2018.1

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    Elastic-modulus mismatch and the resultant stress partitioning in two-phase Mg–Zn–Y alloys comprised of α-Mg and long-period stacking ordered (LPSO) phases were studied. Two-phase polycrystals containing anisotropically oriented 18R- or 14H-type LPSO phase and single-phase polycrystals consisting of α-Mg or 18R-type LPSO phase were prepared by extrusion and directional solidification processes and their complete sets of anisotropic elastic properties were measured using resonant ultrasound spectroscopy. Elastic properties of the single and two-phase alloys were analyzed using Eshelby's inclusion theory, effective-medium approximation, and inverse Voigt-Reuss-Hill approximation, in which the crystallographic textures and microstructures formed by the preparation processes were taken into account. The analyses revealed that the elastic properties of 18R-LPSO phase were not unique and they depended on the solute Zn and Y atom concentrations. Additionally, the elastic modulus of 18R-LPSO phase embedded in the two-phase alloy was lower than that of the alloy consisting of single-phase 18R-LPSO phase. The analysis using first-principles calculations based on density functional theory indicated that the low elastic modulus was caused by low density and low stability of short-range ordered solute atom clusters embedded in the LPSO phase of the two-phase alloy. Because of low elastic modulus in the LPSO phase, the elastic mismatch and resultant elastic interaction between the α-Mg and LPSO phases were very small. As a result, the formation of LPSO phase had little effect on the stress partitioning to the LPSO phase, which was independent of the LPSO-phase morphology.

    DOI: 10.1016/j.msea.2017.10.069

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  19. 希薄Mg,Al合金中の溶質原子の時効規則化・クラスター化のモデリング Invited

    君塚 肇

    アンサンブル   Vol. 19 ( 3 ) page: 171 - 177   2017.7

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Research paper (scientific journal)   Publisher:分子シミュレーション研究会  

    DOI: 10.11436/mssj.19.171

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  20. 特集「固体材料の強度・変形特性に関わるナノスケール・スローダイナミクスのモデリング」にあたって Invited

    君塚 肇

    アンサンブル   Vol. 19 ( 3 ) page: 146   2017.7

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Research paper (scientific journal)   Publisher:分子シミュレーション研究会  

    DOI: 10.11436/mssj.19.146

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  21. Hydrogen embrittlement of iron controlled by reaction between dislocations and grain boundaries International coauthorship

    Liang Wan, Wen-Tong Geng, Jun-Ping Du, Akio Ishii, Nobuyuki Ishikawa, Hajime Kimizuka, Shigenobu Ogata

    Proceedings of the 14th International Conference on Fracture (ICF2017)   Vol. 2   page: 612 - 613   2017.6

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  22. Hydrogen bubble nucleation in alpha-iron Reviewed International coauthorship

    Wen-Tong Geng, Liang Wan, Jun-Ping Du, Akio Ishii, Nobuyuki Ishikawa, Hajime Kimizuka, Shigenobu Ogata

    Scripta Materialia   Vol. 134   page: 105 - 109   2017.6

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    Publishing type:Research paper (scientific journal)   Publisher:PERGAMON-ELSEVIER SCIENCE LTD  

    We report a first-principles study on how H-2 molecules emerge in a nanovoid in alpha-iron. In a 9-vacancy void, after the walls are decorated with 24 H atoms, only H-dimers are allowed to be adsorbed on the walls; whereas in a spherical 27-vacancy void, H-2 molecules start to appear in the center of the void after the walls are saturated by 54 H atoms. The bubble pressure can reach 3.5 GPa, comparable to the measured H-2 pressure in blisters at the micrometer scale. The H-saturated nanovoid attracts vacancy more strongly than does the pristine nanovoid through strong H-vacancy interaction. (c) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

    DOI: 10.1016/j.scriptamat.2017.03.006

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  23. Mechanical properties of Fe-rich Si alloy from Hamiltonian Invited Reviewed

    Tetsuo Mohri, Ying Chen, Masanori Kohyama, Shigenobu Ogata, Arkapol Saengdeejing, Somesh Kumar Bhattacharya, Masato Wakeda, Shuhei Shinzato, Hajime Kimizuka

    npj Computational Materials   Vol. 3 ( 1 ) page: 10-1 - 10-14   2017.3

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:Nature Publishing Group  

    The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method, molecular dynamics simulation, etc, applied to homogeneous and heterogeneous systems. Firstly, we examined the elastic properties based on electronic structure calculations in a homogeneous system and attributed the physical origin of the loss of ductility with increasing Si content to the combined effects of magneto-volume and D03 ordering. As a typical example of a heterogeneity forming a microstructure, we focus on grain boundaries, and segregation behavior of Si atoms is studied through high-precision electronic structure calculations. Two kinds of segregation sites are identified: looser and tighter sites. Depending on the site, different segregation mechanisms are revealed. Finally, the dislocation behavior in the Fe-Si alloy is investigated mainly by molecular dynamics simulations combined with electronic structure calculations. The solid-solution hardening and softening are interpreted in terms of two kinds of energy barriers for kink nucleation and migration on a screw dislocation line. Furthermore, the clue to the peculiar work hardening behavior is discussed based on kinetic Monte Carlo simulations by focusing on the preferential selection of slip planes triggered by kink nucleation.

    DOI: 10.1038/s41524-017-0012-4

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  24. Controlling factors for the formation of Guinier-Preston zones in Al-Cu alloys: An atomistic study Reviewed

    Yushi Nakagami, Hajime Kimizuka, Shigenobu Ogata

    Journal of the Japan Institute of Metals and Materials   Vol. 80 ( 9 ) page: 575 - 584   2016.9

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    Authorship:Corresponding author   Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.2320/jinstmet.J2016029

  25. Formation of {11-21} twins from I1-type stacking faults in Mg: A molecular dynamics study Reviewed

    Kazuki Matsubara, Hajime Kimizuka, Shigenobu Ogata

    Computational Materials Science   Vol. 122   page: 314 - 321   2016.9

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    DOI: 10.1016/j.commatsci.2016.05.033

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  26. Two distinct crystallization processes in supercooled liquid Reviewed

    Masakazu Tane, Hajime Kimizuka, Tetsu Ichitsubo

    Journal of Chemical Physics   Vol. 144 ( 19 ) page: 194505-1 - 194505-10   2016.5

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    DOI: 10.1063/1.4949329

  27. Long-range intercluster interactions of solute nanoprecipitates in Mg-Y alloys: A first-principles study Reviewed

    Kazuki Matsubara, Hajime Kimizuka, Shigenobu Ogata

    Journal of Alloys and Compounds   Vol. 657   page: 662 - 670   2016.2

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    DOI: 10.1016/j.jallcom.2015.10.102

  28. 固体材料分野における分子動力学法の基礎と応用(特集「材料科学におけるシミュレーション技術の活用」) Invited

    君塚 肇

    金属   Vol. 85 ( 11 ) page: 943 - 948   2015.11

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  29. Nanoclusters first: a hierarchical phase transformation in a novel Mg alloy Reviewed

    Hiroshi Okuda, Michiaki Yamasaki, Yoshihito Kawamura, Masao Tabuchi, Hajime Kimizuka

    Scientific Reports   Vol. 5   page: 14186-1 - 14186-6   2015.9

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    DOI: 10.1038/srep14186

  30. Effects of stacking sequence and short-range ordering of solute atoms on elastic properties of Mg-Zn-Y alloys with long-period stacking ordered structures Reviewed

    Masakazu Tane, Hajime Kimizuka, Koji Hagihara, Shogo Suzuki, Tsuyoshi Mayama, Tohru Sekino, Yu Nagai

    Acta Materialia   Vol. 96   page: 170 - 188   2015.9

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    DOI: 10.1016/j.actamat.2015.06.005

  31. From "smaller is stronger" to "size-independent strength plateau:" Towards measuring the ideal strength of iron Reviewed International coauthorship

    Wei-Zhong Han, Ling Huang, Shigenobu Ogata, Hajime Kimizuka, Zhao-Chun Yang, Christopher Weinberger, Qing-Jie Li, Bo-Yu Liu, Xi-Xiang Zhang, Ju Li, Evan Ma, Zhi-Wei Shan

    Advanced Materials   Vol. 27 ( 22 ) page: 3385 - 3390   2015.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/adma.201500377

  32. Atomistic investigation of the vacancy-assisted diffusion mechanism in Mg ternary (Mg-RE-M) alloys Reviewed

    Marco Fronzi, Hajime Kimizuka, Shigenobu Ogata

    Computational Materials Science   Vol. 98   page: 76 - 82   2015.2

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    Language:English  

    DOI: 10.1016/j.commatsci.2014.10.053

  33. Two-dimensional ordering of solute nanoclusters at a close-packed stacking fault: Modeling and experimental analysis Reviewed

    Hajime Kimizuka, Shu Kurokawa, Akihiro Yamaguchi, Akira Sakai, Shigenobu Ogata

    Scientific Reports   Vol. 4   page: 7318-1 - 7318-9   2014.12

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/srep07318

  34. First-principles analysis of thermal expansion behavior of Mg based on the quasi-harmonic approximation considering structural anisotropy Reviewed

    Kazuki Matsubara, Hajime Kimizuka, Shigenobu Ogata

    Journal of the Society of Materials Science, Japan   Vol. 63 ( 2 ) page: 188 - 193   2014.2

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.2472/jsms.63.188

  35. Atomistic Study of Interaction between Screw Dislocation and Si Atom in Fe-Si Alloy Reviewed

    Masato Wakeda, Hajime Kimizuka, Shigenobu Ogata

    Journal of the Japan Institute of Metals and Materials   Vol. 77 ( 10 ) page: 409 - 414   2013.10

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.2320/jinstmet.JAW201311

  36. Effect of alloying elements on in-plane ordering and disordering of solute clusters in Mg-based long-period stacking ordered structures: A first-principles analysis Reviewed

    Hajime Kimizuka, Marco Fronzi, Shigenobu Ogata

    Scripta Materialia   Vol. 69 ( 8 ) page: 594 - 597   2013.10

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.scriptamat.2013.07.003

  37. Elastic properties of a Mg-Zn-Y alloy single crystal with a long-period stacking ordered structure Reviewed

    Masakazu Tane, Yu Nagai, Hajime Kimizuka, Koji Hagihara, Yoshihito Kawamura

    Acta Materialia   Vol. 61 ( 17 ) page: 6338 - 6351   2013.10

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    DOI: 10.1016/j.actamat.2013.06.041

  38. Predicting Atomic Arrangement of Solute Clusters in Dilute Mg Alloys Reviewed

    Hajime Kimizuka, Shigenobu Ogata

    Materials Research Letters   Vol. 1 ( 4 ) page: 213 - 219   2013.9

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1080/21663831.2013.838705

  39. 鉄中の水素の拡散機構および転位との相互作用に関する量子論的モデリング Invited

    君塚 肇, 尾方 成信

    日本学術振興会第133委員会50周年記念誌     page: 147 - 152   2013.6

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Research paper (other academic)  

  40. Quantum-thermal crossover of hydrogen and tritium diffusion in alpha-iron Reviewed

    Takehiro Yoshikawa, Toshiyuki Takayanagi, Hajime Kimizuka, Motoyuki Shiga

    Journal of Physical Chemistry C   Vol. 116 ( 43 ) page: 23113 - 23119   2012.9

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/jp307660e

  41. First-principles derivation of nonlinear elastic constants of magnesium Reviewed

    Hajime Kimizuka, Kazuki Matsubara, Shigenobu Ogata

    Proceedings of the 9th International Conference on Magnesium Alloys and Their Applications (Mg2012)     page: 1023 - 1025   2012.7

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  42. Modeling and simulation of diffusion behavior of hydrogen and carbon in iron Invited

    Shigenobu Ogata, Hajime Kimizuka, Akio Ishii

    Proceedings of the 3rd International Symposium on Steel Science (ISSS2012)     page: 59 - 67   2012.5

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  43. Formation of Nanoporous Structures Through Structural Change and Crystallization of Amorphous Oxides Invited Reviewed

    Ryusuke Nakamura, Manabu Ishimaru, Akihiko Hirata, Kazuhisa Sato, Masakazu Tane, Hajime Kimizuka, Toyohiko J. Konno, Hideo Nakajima Author information

    Materia Japan   Vol. 51 ( 3 ) page: 95 - 101   2012.3

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.2320/materia.51.95

  44. Multi-replica molecular dynamics modeling Reviewed

    Akio Ishii, Hajime Kimizuka, Shigenobu Ogata

    Computational Materials Science   Vol. 54 ( 1 ) page: 240 - 248   2012.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.commatsci.2011.10.013

  45. Adaptive-boost molecular dynamics simulation of carbon diffusion in iron Reviewed International coauthorship

    Akio Ishii, Shigenobu Ogata, Hajime Kimizuka, Ju Li

    Physical Review B   Vol. 85 ( 6 ) page: 064303-1 - 064303-7   2012.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.85.064303

  46. Stability Analysis of FCC Crystal under Local Shear Deformation by Molecular Dynamics Reviewed

    Hiroki Ushida, Shigenobu Ogata, Hajime Kimizuka

    Journal of the Society of Materials Science, Japan   Vol. 60 ( 10 ) page: 943 - 949   2011.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.2472/jsms.60.943

  47. Enhancement of nanovoid formation in annealed amorphous Al2O3 including W Reviewed

    Ryusuke Nakamura, Manabu Ishimaru, Akihiko Hirata, Kazuhisa Sato, Masakazu Tane, Hajime Kimizuka, Takehiro Shudo, Toyohiko J. Konno, Hideo Nakajima

    Journal of Applied Physics   Vol. 110 ( 6 ) page: 064324-1 - 064324-7   2011.9

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/1.3639290

  48. Elastic Properties of Nanoporous Amorphous Al2O3 Reviewed

    Masakazu Tane, Saki Nakano, Ryusuke Nakamura, Hirotsugu Ogi, Manabu Ishimaru, Hajime Kimizuka, Hideo Nakajima

    Proceedings of the 7th International Conference on Porous Metals and Metallic Foams (MetFoam2011)     page: 649 - 652   2011.9

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  49. Path-Integral Evaluation of Free-Energy Profile for Hydrogen Diffusion around Grain Boundaries in Iron

    Hajime Kimizuka, Shigenobu Ogata

    Extended abstract book of the 1st International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics (ISAM4-2011)     page: C-3 (4 pages)   2011.7

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (international conference proceedings)  

  50. Slow diffusion of hydrogen at a screw dislocation core in alpha-iron Reviewed

    Hajime Kimizuka, Shigenobu Ogata

    Physical Review B   Vol. 84 ( 2 ) page: 024116-1 - 024116-6   2011.7

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.84.024116

  51. Nanovoid Formation by Change in Amorphous Structure through the Annealing of Amorphous Al2O3 Thin Films Reviewed

    Masakazu Tane, Saki Nakano, Ryusuke Nakamura, Hirotsugu Ogi, Manabu Ishimaru, Hajime Kimizuka, Hideo Nakajima

    Acta Materialia   Vol. 59 ( 11 ) page: 4631 - 4640   2011.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.actamat.2011.04.008

  52. Dynamical behavior of heat conduction in solid argon Reviewed International coauthorship

    Hideo Kaburaki, Ju Li, Sidney Yip, Hajime Kimizuka

    AIP Conference Proceedings   Vol. 1332   page: 221 - 222   2011.3

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    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1063/1.3569506

  53. Effect of temperature on fast hydrogen diffusion in iron: A path-integral quantum dynamics approach Reviewed

    Hajime Kimizuka, Hideki Mori, Shigenobu Ogata

    Physical Review B   Vol. 83 ( 9 ) page: 094110-1 - 094110-7   2011.3

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.83.094110

  54. Microscopic Phase-Field Modeling of Edge and Screw Dislocation Core Structures and Peierls Stresses of BCC Iron Reviewed

    Hideki Mori, Hajime Kimizuka, Shigenobu Ogata

    Journal of the Japan Institute of Metals   Vol. 75 ( 2 ) page: 104 - 109   2011.2

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    DOI: 10.2320/jinstmet.75.104

  55. Phase field modeling of interactive evolution of dislocation and hydrogen density fields in iron

    Hideki Mori, Hajime Kimizuka, Shigenobu Ogata

    Proceedings of the 2010 M&M International Symposium for Young Researchers (The Japan Society of Mechanical Engineers)   Vol. 10-204   page: 403 (6 pages)   2010.3

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  56. DFT-Based FEM Study on Nonlinear and Anisotropic Behavior of Indented Single-Crystal Diamond

    Hajime Kimizuka, Naohiro Toda, Shigenobu Ogata

    Proceedings of the 2010 M&M International Symposium for Young Researchers (The Japan Society of Mechanical Engineers)   Vol. 10-204   page: 602 (8 pages)   2010.3

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  57. DFT-Based FEM Analysis of Nonlinear Effects on Indentation Process in Diamond Crystal Reviewed

    Naohiro Toda, Hajime Kimizuka, Shigenobu Ogata

    International Journal of Mechanical Sciences   Vol. 52 ( 2 ) page: 303 - 308   2010.2

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.ijmecsci.2009.09.035

  58. Evaluation of Hydrogen Diffusivity and Its Temperature Dependence in BCC Metals: A Path-Integral Centroid Molecular Dynamics Study Reviewed

    Hajime Kimizuka, Hideki Mori, Hiroki Ushida, Shigenobu Ogata

    Journal of the Japan Institute of Metals   Vol. 73 ( 8 ) page: 571 - 576   2009.8

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    DOI: 10.2320/jinstmet.73.571

  59. Dislocation Properties and Peierls Stress of BCC Iron Based on Generalized-Stacking-Fault Energy Surface by Using First Principles Calculations Reviewed

    Hideki Mori, Hajime Kimizuka, Shigenobu Ogata

    Journal of the Japan Institute of Metals   Vol. 73 ( 8 ) page: 595 - 600   2009.8

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    DOI: 10.2320/jinstmet.73.595

  60. Density-functional-theory-based finite-element analysis of diamond single crystal Reviewed

    Naohiro Toda, Hajime Kimizuka, Shigenobu Ogata

    Journal of Solid Mechanics and Materials Engineering   Vol. 3 ( 3 ) page: 541 - 551   2009.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1299/jmmp.3.541

  61. The Energetics of Large Deformations of a Single Polyimide Molecular Chain: DFT and MO Calculations Reviewed

    Akinori Fujinami, Shigenobu Ogata, Hajime Kimizuka, Yoji Shibutani

    Macromolecular Theory and Simulations   Vol. 17 ( 9 ) page: 488 - 495   2008.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/mats.200800058

  62. First-principles-based multiscale modelling of materials deformation Invited

    Shigenobu Ogata, Hajime Kimizuka, Naohiro Toda

    JASCOME Reviews   Vol. 2008   page: 9 - 15   2008.9

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  63. Hydrostatic compression and high-pressure elastic constants of coesite silica Reviewed International coauthorship

    Hajime Kimizuka, Shigenobu Ogata, Ju Li

    Journal of Applied Physics   Vol. 103 ( 5 ) page: 053506-1 - 053506-4   2008.3

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/1.2888558

  64. Hydrogen Distribution in Defective Iron and Its Effect on Mechanical Property

    Hideki Mori, Hajime Kimizuka, Shigenobu Ogata

    Proceedings of the 2008 M&M International Symposium for Young Researchers (The Japan Society of Mechanical Engineers)   Vol. 08-204   page: 143 - 147   2008.3

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  65. Atomistic study on elasticity of single crystal SiO2 under pressure International coauthorship

    Hajime Kimizuka, Shigenobu Ogata, Ju Li

    Proceedings of the 2008 M&M International Symposium for Young Researchers (The Japan Society of Mechanical Engineers)   Vol. 08-204   page: 241 - 248   2008.3

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  66. Database-accelerated parallelized local quasicontinuum method based on first-principles density-functional theory for crystals possessing internal degrees of freedom Reviewed

    Naohiro Toda, Hajime Kimizuka, Shigenobu Ogata

    Transactions of the Japan Society for Computational Methods in Engineering   Vol. 7 ( 2 ) page: 18-080317 (6 pages)   2008.3

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    Other Link: http://gspsun1.gee.kyoto-u.ac.jp/JASCOME/denshi-journal/7-2/ACOME-N-18_F.pdf

  67. Dynamical thermal conductivity of argon crystal Reviewed International coauthorship

    Hideo Kaburaki, Ju Li, Sidney Yip, Hajime Kimizuka

    Journal of Applied Physics   Vol. 102 ( 4 ) page: 043514-1 - 043514-6   2007.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/1.2772547

  68. First-principles Calculation on Screw Dislocation Core Properties in BCC Molybdenum Reviewed International coauthorship

    Futoshi Shimizu, Shigenobu Ogata, Hajime Kimizuka, Takuma Kano, Ju Li, Hideo Kaburaki

    Journal of the Earth Simulator   Vol. 7   page: 17 - 21   2007.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.32131/jes.7.17

    Other Link: http://li.mit.edu/A/Papers/07/Shimizu07b.pdf

  69. Molecular dynamics study on the formation of stacking fault tetrahedra and unfaulting of Frank loops in fcc metals Reviewed International coauthorship

    Tomoko Kadoyoshi, Hideo Kaburaki, Futoshi Shimizu, Hajime Kimizuka, Shiro Jitsukawa, Ju Li

    Acta Materialia   Vol. 55 ( 9 ) page: 3073 - 3080   2007.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.actamat.2007.01.010

  70. Complete set of elastic constants of alpha-quartz at high pressure: A first-principles study Reviewed International coauthorship

    Hajime Kimizuka, Shigenobu Ogata, Ju Li, Yoji Shibutani

    Physical Review B   Vol. 75 ( 5 ) page: 054109-1 - 054109-6   2007.2

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.75.054109

  71. Atomistic Characterization of Structural and Elastic Properties of Auxetic Crystalline SiO2 Reviewed

    Hajime Kimizuka, Shigenobu Ogata, Yoji Shibutani

    Physica Status Solidi B   Vol. 244 ( 3 ) page: 900 - 909   2007.2

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/pssb.200572709

  72. Evaluation of Mechanical Properties and Negative Poisson's Ratio Behavior in Crystalline SiO2 Materials: An Atomistic Approach Reviewed

    Hajime Kimizuka, Shigenobu Ogata, Yoji Shibutani

    Transactions of the Japan Society of Mechanical Engineers A   Vol. 72 ( 718 ) page: 823 - 829   2006.6

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.1299/kikaia.72.823

  73. Atomistic Simulations of Chemical Reactions at the Rubber-Filler Interface - Part 2: Application to the Hydrolysis of Silane Coupling Agents

    Yasuhisa Minagawa, Yasumasa Bito, Masato Naito, Takayuki Hattori, Chihiro Iwashimizu, Hajime Kimizuka, Shigenobu Ogata, Yoji Shibutani

    Proceedings of the International Rubber Conference 2005 (IRC2005)     page: 26-G2-07 (9 pages)   2005.10

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    Language:English   Publishing type:Research paper (international conference proceedings)  

  74. Atomistic Simulations of Chemical Reactions at the Rubber-Filler Interface - Part 1: Theoretical and Numerical Aspects

    Chihiro Iwashimizu, Hajime Kimizuka, Yasuhisa Minagawa, Yasumasa Bito, Masato Naito, Takayuki Hattori, Shigenobu Ogata, Yoji Shibutani

    Proceedings of the International Rubber Conference 2005 (IRC2005)     page: 26-G2-06 (9 pages)   2005.10

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    Language:English   Publishing type:Research paper (international conference proceedings)  

  75. High-Pressure Elasticity and Auxetic Property of alpha-Cristobalite Reviewed

    Hajime Kimizuka, Shigenobu Ogata, Yoji Shibutani

    Materials Transactions   Vol. 46 ( 6 ) page: 1161 - 1166   2005.6

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.2320/matertrans.46.1161

  76. Atomistic Studies on High-Temperature Elasticity and Auxetic Behavior in SiO2 Polymorphs Reviewed

    Hajime Kimizuka, Shigenobu Ogata, Yoji Shibutani

    Transactions of the Materials Research Society of Japan   Vol. 30 ( 3 ) page: 909 - 912   2005.3

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  77. Molecular dynamics study of the high-temperature elasticity of SiO2 polymorphs: Structural phase transition and elastic anomaly Reviewed

    Hajime Kimizuka, Hideo Kaburaki

    Physica Status Solidi B   Vol. 242 ( 3 ) page: 607 - 620   2005.2

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  78. Molecular dynamics study on the interaction of a dislocation and radiation induced defect clusters in fcc crystals Reviewed

    Hideo Kaburaki, Tomoko Kadoyoshi, Futoshi Shimizu, Hajime Kimizuka, Shiro Jitsukawa

    Proceedings of the 5th International Conference on Supercomputing in Nuclear Applications (SNA'2003)     page: (9 pages)   2003.9

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  79. Crack-tip dislocation nanostructures in dynamical fracture of fcc metals: A molecular-dynamics study Reviewed International coauthorship

    Hajime Kimizuka, Hideo Kaburaki, Futoshi Shimizu, Ju Li

    Journal of Computer-Aided Materials Design   Vol. 10 ( 2 ) page: 143 - 154   2003.5

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1023/B:JCAD.0000036828.81970.84

  80. Molecular-dynamics study of the high-temperature elasticity of quartz above the alpha-beta phase transition Reviewed

    Hajime Kimizuka, Hideo Kaburaki, Yoshiaki Kogure

    Physical Review B   Vol. 67 ( 2 ) page: 024105-1 - 024105-7   2003.1

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevB.67.024105

  81. Development of Parallel Molecular Dynamics Stencil Reviewed

    Futoshi Shimizu, Hajime Kimizuka, Hideo Kaburaki, Chuichi Arakawa

    Transactions of the Japan Society for Computational Engineering and Science   Vol. 2002   page: 20020015 (6 pages)   2002.4

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    Language:Japanese   Publishing type:Research paper (scientific journal)  

    DOI: 10.11421/jsces.2002.20020015

  82. Parallel Molecular Dynamics Simulation on Elastic Properties of Solid Argon Reviewed International coauthorship

    Futoshi Shimizu, Hajime Kimizuka, Hideo Kaburaki, Ju Li, Sidney Yip

    Proceedings of the 4th International Conference on Supercomputing in Nuclear Applications (SNA'2000)     page: (10 pages)   2000.9

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    Other Link: http://li.mit.edu/A/Papers/00/Shimizu00.pdf

  83. Mechanism for Negative Poisson Ratios over the alpha-beta Transition of Cristobalite, SiO2: A Molecular-Dynamics Study Reviewed

    Hajime Kimizuka, Hideo Kaburaki, Yoshiaki Kogure

    Physical Review Letters   Vol. 84 ( 24 ) page: 5548 - 5551   2000.6

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1103/PhysRevLett.84.5548

  84. Molecular Dynamics Analysis of Negative Poisson Ratios over the alpha-beta Transition in Cristobalite, SiO2 Reviewed

    Hajime Kimizuka, Hideo Kaburaki, Futoshi Shimizu, Yoshiaki Kogure

    Progress of Theoretical Physics Supplement   Vol. 138   page: 229 - 233   2000.4

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    DOI: 10.1143/PTPS.138.229

▼display all

Books 2

  1. 実用段階に入った日本発の新合金「LPSO型マグネシウムの材料科学」

    君塚 肇, 山口 正剛, 松中 大介, 板倉 充洋, 蕪木 英雄, 志賀 基之, 尾方 成信, 弓削 是貴, 椎原 良典( Role: Contributor ,  第一原理に基づく計算科学によるLPSO構造の解明(第2章第3節))

    日経BPコンサルティング  2018.2  ( ISBN:978-4-86443-128-6

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    Total pages:224   Language:Japanese Book type:General book, introductory book for general audience

  2. JSME Computational Mechanics Handbook Vol.III

    ( Role: Contributor)

    2009.9  ( ISBN:978-4-88898-187-3

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    Total pages:200   Language:Japanese Book type:Scholarly book

MISC 12

  1. First-Principles Prediction of Structures: Stability and Order in LPSO Phases Invited

    Hajime Kimizuka

      Vol. 42   page: 41 - 45   2014.7

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Lecture material (seminar, tutorial, course, lecture, etc.)  

  2. Mg-TM-RE合金における溶質原子の秩序化の原子論的モデリング Invited

    君塚 肇

    日本金属学会分科会シンポジウムテキスト「シンクロ型LPSO構造の材料科学―次世代軽量構造材料へのイノベーション―」     page: 11 - 14   2013.1

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    Authorship:Lead author, Corresponding author   Language:Japanese   Publishing type:Lecture material (seminar, tutorial, course, lecture, etc.)   Publisher:日本金属学会  

  3. First-principles Calculation for the Effect of Hydrogen Atoms on the Mobility of a Screw Dislocation in BCC Iron

    Mitsuhiro Itakura, Hideo Kaburaki, Masatake Yamaguchi, Tatsuro Endo, Kenji Higuchi, Shigenobu Ogata, Hajime Kimizuka

    Annual Report of the Earth Simulator Center 2011     page: 155 - 158   2012.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  4. First-principles Calculation on Peierls Potential of an Isolated Screw Dislocation in BCC Iron

    Mitsuhiro Itakura, Hideo Kaburaki, Masatake Yamaguchi, Tatsuro Endo, Kenji Higuchi, Shigenobu Ogata, Hajime Kimizuka

    Annual Report of the Earth Simulator Center 2010     page: 157 - 160   2011.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  5. First-principles Calculation on the Diffusion of Hydrogen along a Screw Dislocation Core in BCC Iron

    Mitsuhiro Itakura, Hideo Kaburaki, Masatake Yamaguchi, Tomoko Kadoyoshi, Atsushi Hiratsuka, Kenji Higuchi, Shigenobu Ogata, Hajime Kimizuka

    Annual Report of the Earth Simulator Center 2009     page: 151 - 155   2010.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  6. First-principles Calculation on the Interaction of an Interstitial Hydrogen Atom with a Screw Dislocation in BCC Iron

    Mitsuhiro Itakura, Hideo Kaburaki, Masatake Yamaguchi, Tomoko Kadoyoshi, Futoshi Shimizu, Atsushi Hiratsuka, Shigenobu Ogata, Hajime Kimizuka

    Annual Report of the Earth Simulator Center 2008     page: 213 - 217   2009.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  7. First-principles Calculation on Binding Energy of an Interstitial Hydrogen Atom around a Screw Dislocation in BCC Iron

    Mitsuhiro Itakura, Masatake Yamaguchi, Futoshi Shimizu, Shigenobu Ogata, Takuma Kano, Hajime Kimizuka, Tomoko Kadoyoshi, Hideo Kaburaki

    Annual Report of the Earth Simulator Center 2007     page: 233 - 237   2008.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  8. First-principles Calculation on Core Structures and Peierls Stress of a Screw Dislocation in BCC Iron

    Futoshi Shimizu, Shigenobu Ogata, Masatake Yamaguchi, Takuma Kano, Hajime Kimizuka, Mitsuhiro Itakura, Hideo Kaburaki

    Annual Report of the Earth Simulator Center 2006     page: 235 - 239   2007.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  9. First-principles Calculation on Peierls Stress of a Screw Dislocation in BCC Molybdenum

    Futoshi Shimizu, Shigenobu Ogata, Hajime Kimizuka, Takuma Kano, Hideo Kaburaki 277--280

    Annual Report of the Earth Simulator Center 2005     page: 277 - 280   2006.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  10. First-principles Calculation on the Core Structure of a Screw Dislocation in BCC Molybdenum

    Futoshi Shimizu, Shigenobu Ogata, Hajime Kimizuka, Takuma Kano, Hideo Kaburaki

    Annual Report of the Earth Simulator Center 2004     page: 277 - 280   2005.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  11. Electronic and Atomistic Simulations on the Irradiation Induced Property Changes and Fracture in Materials

    Futoshi Shimizu, Shigenobu Ogata, Hajime Kimizuka, Takuma Kano, Hideo Kaburaki

    Annual Report of the Earth Simulator Center 2003     page: 211 - 213   2004.3

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    Language:English   Publishing type:Rapid communication, short report, research note, etc. (bulletin of university, research institution)  

  12. High Speed Calculation for Solid Molecular Dynamics on Vector Processors

    Ken-ichi Itakura, Mitsuo Yokokawa, Futoshi Shimizu, Hajime Kimizuka, Hideo Kaburaki

    IPSJ SIG Technical Reports (HPC)   ( 102 (2001-HPC-088) ) page: 67 - 72   2001.10

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    Language:Japanese   Publishing type:Research paper, summary (national, other academic conference)  

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Presentations 27

  1. 第一原理計算に基づいた合金の時効析出過程の原子論的モデリング Invited

    君塚 肇

    マテリアルセミナー  2021.12.2  東京大学大学院工学研究科マテリアル工学専攻

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    Event date: 2021.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:オンライン開催   Country:Japan  

  2. 原子シミュレーションに基づく結晶材料の塑性変形素過程の解析 Invited

    君塚 肇

    日本金属学会2021年春期講演大会  2021.3.17  公益社団法人日本金属学会

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    Event date: 2021.3

    Language:Japanese   Presentation type:Oral presentation (keynote)  

    Venue:オンライン開催   Country:Japan  

  3. MAX相セラミックスおよび高分子ラメラ相におけるキンク形成過程の分子動力学解析 Invited

    君塚 肇

    日本物理学会第76回年次大会  2021.3.12  一般社団法人日本物理学会

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    Event date: 2021.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:オンライン開催   Country:Japan  

  4. 第一原理に基づいたアルミニウム合金中のナノ析出物形成のマルチスケールモデリング Invited

    君塚 肇

    日本材料学会マルチスケール材料力学部門第69期第2回部門委員会  2020.12.23  公益社団法人日本材料学会

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    Event date: 2020.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:オンライン開催   Country:Japan  

  5. 高分子系およびセラミックス系ミルフィーユ構造のキンク形成における変形素過程の微視的解析 Invited

    君塚 肇

    日本金属学会2020年秋期講演大会  2020.9.16  公益社団法人日本金属学会

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    Event date: 2020.9

    Language:Japanese   Presentation type:Oral presentation (keynote)  

    Venue:オンライン開催   Country:Japan  

  6. 原子シミュレーションに基づく転位運動と原子拡散の速度論的モデリング Invited

    君塚 肇

    日本金属学会2020年春期講演大会  2020.3.17 

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    Event date: 2020.3

    Language:Japanese   Presentation type:Oral presentation (keynote)  

    Venue:(新型コロナウイルス感染症の影響により講演集発行による発表)  

  7. ブロック共重合体ラメラ相の変形異方性とキンク形成の粗視化分子動力学計算 Invited

    君塚 肇

    日本物理学会第75回年次大会  2020.3.16 

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    Event date: 2020.3

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:(新型コロナウイルス感染症の影響により講演集発行による発表)  

  8. First-principles quantum modeling of diffusion of hydrogen isotopes in face-centered cubic metals Invited International conference

    Hajime Kimizuka

    KSME-JSME Joint Symposium on Computational Mechanics & CAE 2019  2019.9.18  JSME Computational Mechanics Division

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    Event date: 2019.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Kawagoe   Country:Japan  

  9. 高分子系ミルフィーユ構造におけるキンク形成の粗視化分子モデリング Invited

    君塚 肇

    日本金属学会2019年秋期講演大会  2019.9.11 

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    Event date: 2019.9

    Language:Japanese   Presentation type:Oral presentation (keynote)  

    Venue:岡山大学   Country:Japan  

  10. Undulation instability and kink formation of layered block copolymers: A coarse-grained molecular dynamics study Invited International conference

    Hajime Kimizuka

    The 10th International Conference on Auxetics and Other Materials and Models with "Negative" Characteristics and 15th International Workshop on Auxetics and Related Systems (Auxetics 2019)  2019.9.2  Polish Academy of Sciences

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    Event date: 2019.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Poznan   Country:Poland  

  11. Ab-initio based multiscale modeling of formation kinetics of nano-precipitates in Al-Cu alloys Invited International conference

    Hajime Kimizuka, Hiroshi Miyoshi, Akio Ishii, Shigenobu Ogata

    The 6th Korea Multi-scale Mechanics Symposium (KMSM2019)  2019.7.4 

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    Event date: 2019.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Seol   Country:Korea, Republic of  

  12. 固体材料分野における古典分子動力学法の基礎と応用 Invited

    君塚 肇

    2019年度計算科学ハンズオンセミナー  2019.6.14  パナソニック株式会社

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    Event date: 2019.6

    Language:Japanese   Presentation type:Public lecture, seminar, tutorial, course, or other speech  

    Venue:大阪   Country:Japan  

  13. Role of Intra- and Intercluster Interactions in Stabilization of Solute-Enriched Layers in Mg-based LPSO Phases: Towards Atomic Modeling of Mille-Feuille Structures Invited International conference

    Hajime Kimizuka

    The 4th International Symposium on Long-Period Stacking Ordered Structure and Mille-Feuille Structure (LPSO2018)  2018.12.3 

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    Event date: 2018.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Kumamoto   Country:Japan  

  14. Ab initio経路積分分子動力学法による面心立方金属中の水素同位体の存在状態と拡散キネティクスの解析 Invited

    君塚 肇

    「レア・イベントの計算科学」第2回ワークショップ  2018.12.1 

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    Event date: 2018.12

    Language:Japanese   Presentation type:Oral presentation (invited, special)  

    Venue:筑波大学   Country:Japan  

  15. 固体材料分野における古典分子動力学法の基礎と応用 Invited

    君塚 肇

    2018年度計算科学ハンズオンセミナー  2018.7.20  パナソニック株式会社

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    Event date: 2018.7

    Language:Japanese   Presentation type:Public lecture, seminar, tutorial, course, or other speech  

    Venue:大阪   Country:Japan  

  16. Mechanical tuning of hydrogen diffusivity in palladium: An ab initio path-integral molecular dynamics modeling Invited International conference

    Hajime Kimizuka, Shigenobu Ogata, Motoyuki Shiga

    International Conference on Processing & Manufacturing of Advanced Materials (THERMEC'2018)  2018.7 

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    Event date: 2018.7

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Paris   Country:France  

  17. First-principles Characterization of the Diffusion of Hydrogen in the Bulk of Metals Invited International conference

    Hajime Kimizuka

    8th International Conference on Materials Structure & Micromechanics of Fracture (MSMF8)  2016.6.27 

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    Event date: 2016.6

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Brno   Country:Czech Republic  

  18. Evaluating the strength and properties of structural materials from atomistic and electronic simulations Invited

    Hajime Kimizuka

    J-OCTA Users Conference 2015  2015.11.27  JSOL Corporation, Ltd.

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    Event date: 2015.11

    Language:Japanese   Presentation type:Oral presentation (keynote)  

    Venue:Tokyo   Country:Japan  

  19. Role of intra- and intercluster interactions in solute ordering in dilute Mg alloys: A first-principles study Invited International conference

    Hajime Kimizuka, Kazuki Matsubara, Shigenobu Ogata

    2nd International Conference of Young Researchers on Advanced Materials (IUMRS-ICYRAM2014)  2014.10.25 

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    Event date: 2014.10

    Venue:Haikou   Country:China  

  20. Monte Carlo Modeling of Short- and Medium-Range Order in Mg-based Long-Period Stacking Ordered Structures: From Full Atomistic to Coarse Grained Models Invited International conference

    Hajime Kimizuka, Shigenobu Ogata

    International Union of Materials Research Societies, International Conference in Asia 2014 (IUMRS-ICA2014)  2014.8 

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    Event date: 2014.8

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Fukuoka   Country:Japan  

  21. Prediction of solute-atom clusters segregated in Mg-based ternary alloys from first-principles Invited International conference

    Hajime Kimizuka, Marco Fronzi, Shigenobu Ogata

    International Conference on Processing & Manufacturing of Advanced Materials (THERMEC'2013)  2013.12 

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    Event date: 2013.12

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Las Vegas   Country:United States  

  22. Atomistic Monte Carlo modeling of concentrated Mg-TM-RE alloys based on first-principles calculations Invited International conference

    Hajime Kimizuka, Marco Fronzi, Shigenobu Ogata

    The 8th Pacific Rim International Congress on Advanced Materials and Processing (PRICM-8)  2013.8 

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    Event date: 2013.8

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Hawaii   Country:United States  

  23. Quantum and thermal effects in hydrogen diffusion and trapping in iron: A path-integral molecular dynamics study Invited

    Hajime Kimizuka

    Thomas Young Centre (TYC) Lunchtime Seminar at Imperial College  2013.3.11  Thomas Young Centre (TYC), Imperial College

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    Event date: 2013.3

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:London   Country:United Kingdom  

  24. Atomistic Study on Controlling Factors of Local Chemical Order in Mg-Based LPSO Structures Invited International conference

    Hajime Kimizuka, Marco Fronzi, Kazuki Matsubara, Shigenobu Ogata

    The 5th International Symposium on Designing, Processing and Properties of Advanced Engineering Materials (ISAEM-2012)  2012.11 

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    Event date: 2012.11

    Language:English   Presentation type:Oral presentation (keynote)  

    Venue:Toyohashi   Country:Japan  

  25. Mechanical Behavior of SiO2 Crystals under Stress: An Atomistic Study Invited International coauthorship International conference

    Hajime Kimizuka, Shigenobu Ogata, Ju Li, Yoji Shibutani

    1st International Conference on Auxetics and Anomalous Systems  2006.9 

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    Event date: 2006.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:University of Exeter, Devon   Country:United Kingdom  

  26. Atomistic Characterization of Structural and Elastic Properties of Auxetic Crystalline SiO2 Invited International conference

    Hajime Kimizuka, Shigenobu Ogata, Yoji Shibutani

    2nd Workshop on Auxetics and Related Systems  2005.8  Polish Academy of Sciences

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    Event date: 2005.8

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Poznan   Country:Poland  

  27. Molecular dynamics study of the high-temperature elasticity of SiO2 polymorphs: Structural phase transition and elastic anomaly Invited International conference

    Hajime Kimizuka, Hideo Kaburaki

    Workshop on Auxetics and Related Systems  2004.9.28  Polish Academy of Sciences

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    Event date: 2004.9

    Language:English   Presentation type:Oral presentation (invited, special)  

    Venue:Poznan   Country:Poland  

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KAKENHI (Grants-in-Aid for Scientific Research) 4

  1. Ab initio design of hydrogen energy materials based on quantum mechanical description of electrons and nuclei

    Grant number:21H01603  2021.4 - 2024.3

    Japan Society for the Promotion of Science 

    Hajime Kimizuka

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount:\17550000 ( Direct Cost: \13500000 、 Indirect Cost:\4050000 )

  2. Materials science of millefeuille structure (Management group)

    Grant number:18H05475  2018.6 - 2023.3

    Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

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    Authorship:Coinvestigator(s)  Grant type:Competitive

    Grant amount:\3185000 ( Direct Cost: \2450000 、 Indirect Cost:\735000 )

  3. Modeling-based investigation of mechanism of kink deformation and strengthening

    Grant number:18H05480  2018.6 - 2023.3

    Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

    Hajime Kimizuka

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    Authorship:Principal investigator  Grant type:Competitive

    Grant amount:\85930000 ( Direct Cost: \66100000 、 Indirect Cost:\19830000 )

  4. Exploration and application of quantum modeling for next-generation design of hydrogen energy materials

    Grant number:18H01693  2018.4 - 2021.3

    Japan Society for the Promotion of Science 

    Hajime Kimizuka

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    Authorship:Principal investigator 

    Grant amount:\17550000 ( Direct Cost: \13500000 、 Indirect Cost:\4050000 )