MATERIALS MODELLING LAB
    Department of Materials Engineering
    School of Engineering
    The University of Tokyo

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      ARCHIVES (WHAT'S NEW) (after 1 Apr. 2015)
       New Paper Published Online: (26 Oct, 2018)
       T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta, T. Aoki
       "Permeability prediction for flow normal to columnar solidification structures
       by large-scale simulations of phase-field and lattice Boltzmann methods"

       Acta Materialia, 164 (2019) 237-249.

       New Paper Selected as Back Cover Article: (11 Sep, 2018)
      
       L. Zhang*, Y. Shibuta, C. Lu, X. Huang
       "Atomistic simulation of the interaction between point defects and twin boundary"
       Physica Status Solidi B, 255 (2018) 1800228.
       (back cover available)
       (introduced in Advanced Science News)

       New Paper Published Online: (19 Jul, 2018)
       E. Miyoshi, T. Takaki*, M. Ohno, Y. Shibuta, S. Sakane, T. Shimokawabe, T. Aoki
       "Correlation between three-dimensional and cross-sectional characteristics of
       ideal grain growth: large-scale phase-field simulation study"

       Journal of Materials Science, in Online First.

       New Paper Published Online: (31 May, 2018)
       E. Miyoshi, T. Takaki*, Y. Shibuta, M. Ohno
       "Bridging molecular dynamics and phase-field methods for grain growth prediction"
       Computational Materials Science, 152 (2018) 118-124.

       New Paper Published Online: (12 May, 2018)
       T. Narumi*, Y. Shibuta, T. Yoshikawa
       "Molecular dynamics simulation of interfacial growth of SiC
       from Si-C solution on different growth planes"

       Journal of Crystal Growth, 494 (2018) 36-43.

       New Paper Published Online: (28 Apr, 2018)
      
       S. Okita, E. Miyoshi, S. Sakane, T. Takaki, M. Ohno, Y. Shibuta*
       "Grain growth kinetics in submicrometer-scale molecular dynamics simulation"
       Acta Materialia, 153 (2018) 108-116.

       New Paper Published Online: (26 Feb, 2017)
       L. Zhang*, C. Lu, Y. Shibuta
       "Shear response of grain boundary with metastable structures
       by molecular dynamics simulation"
       Modelling and Simulation in Materials Science and Engineering, 26 (2018) 035008.

       New Paper Published Online: (8 Feb, 2017)
       T. Takaki*, R. Sato, R. Rojas, M. Ohno, Y. Shibuta
       "Phase-field lattice Boltzmann simulations of multiple dendrite growth with
       motion, collision, and coalescence and subsequent grain growth"

       Computational Materials Science, 147 (2018) 124-131.

       New Paper Published Online: (11 Oct, 2017)
      
       L. Zhang*, C. Lu*, K. Tieu, Y. Shibuta
       "Dynamic interaction between grain boundary and stacking fault tetrahedron"
       Scripta Materialia, 144 (2018) 78-83.

       New Paper Published Online: (21 Oct, 2017)
       S.K. Deb Nath, Y. Shibuta*, M. Ohno, T. Takaki, T. Mohri
       "A molecular dynamics study of partitionless solidification and melting of Al-Cu alloys"
       ISIJ International, 57 (2017) 1774-1779.

       New Paper Accepted for Publication: (30 Sep, 2017)
       L. Zhang, C. Lu, K. Tieu, Y. Shibuta
       "Dynamic interaction between grain boundary and stacking fault tetrahedron"
       Scripta Materialia, to appear.

       New Paper Published Online: (11 Sep, 2017)
       B. Xu, T. Kaneko, Y. Shibuta, T. Kato*
       "Preferential synthesis of (6,4) single-walled carbon nanotubes
       by controlling oxidation degree of Co catalyst"

       Scientific Reports, 7 (2017) 11149. (press release from Tohoku University)

       New Paper Accepted for Publication: (7 Sep, 2017)
       M. Ohno*, T. Takaki, Y. Shibuta
       "Variational formulation of a quantitative phase-field model for
       nonisothermal solidification in a multicomponent alloy"

       Physical Review E, to appear.

       New Paper Published Online: (19 Aug, 2017)
       Y. Maekawa, Y. Shibuta, T. Sakata*
       "Effect of ionic atmosphere around DNA/electrolyte interface on potentiometric signal"
       Journal of the Electrochemical Society, 164 (2017) B548-B552.

       New Paper Published Online: (6 Aug, 2017)
      
       R. Sato*, Y. Shibuta, F. Shimojo, S. Yamaguchi
       "Effect of CO2 adsorption on proton migration on hydrated ZrO2 surface:
       an ab initio molecular dynamic study"
       Physical Chemistry Chemical Physics, 19 (2017) 20198-20205.

       New Article Published in Printed Journal: (31 Jul, 2017)
       Y. Shibuta*
       "Molecular dynamics of microstructure formation and solidification process
       for metallic materials (title in Japanese)"
       Ensemble, 19(3) (2017) 158-164. [in Japanese]

       New Paper Accepted for Publication: (13 Jun, 2017)
       S.K. Deb Nath, Y. Shibuta*, M. Ohno, T. Takaki, T. Mohri
       "A molecular dynamics study of partitionless solidification and melting of Al-Cu alloys"
       ISIJ International, to appear.

       New Paper Published Online: (3 Jul, 2017)
       E. Miyoshi, T. Takaki*, M. Ohno, Y. Shibuta, S. Sakane, T. Shimokawabe, T. Aoki
       "Ultra-large-scale phase-field simulation study of ideal grain growth"
       npj Computational Materials, 3 (2017) 25. (press release from KIT)

       New Paper Published Online: (10 May, 2017)
      
       S. Fukuhara*, F. Shimojo, Y. Shibuta
       "Conformation and catalytic activity of nickel-carbon cluster for ethanol dissociation
       in carbon nanotube synthesis: ab initio molecular dynamics simulation"
       Chemical Physics Letters, 679 (2017) 164-171.

       Awards and Commendations: (15 Mar, 2017)
       澁田靖准教授が日本鉄鋼協会学術記念賞(西山記念賞)を受賞しました
       Yasushi Shibuta received Scientific Achievement Commemorative Prize
       (Nishiyama Commemorative Prize)
from ISIJ.

       Awards and Commendations: (15 Mar, 2017)
       澁田靖准教授が日本金属学会第75回功績賞を受賞しました
       Yasushi Shibuta received The Japan Institute of Metals and Materials
       Meritorious Award
from JIM.

       New Paper Published Online: (4 Feb, 2017)
       M. Ohno*, T. Takaki, Y. Shibuta
       "Numerical testing of quantitative phase-field models with different polynomials
       for isothermal solidification in binary alloys"

       Journal of Computational Physics, 335 (2017) 621-636.

       Inside Front Cover of PCCP (Issue 4, 2017): (31 Jan, 2017)
       B.M. Lowe, Y. Maekawa, Y. Shibuta, T. Sakata, C-K. Skylaris, N.G. Green*
       "Dynamic behaviour of the silica-water-bio electric double layer
       in the presence of divalent electrolyte"
(open access)
       Physical Chemistry Chemical Physics, 19 (2017) 2687-2701.
       (inside front cover)

       New Paper Published Online: (20 Dec, 2016)
      
       S. Okita, Y. Shibuta*
       "Grain growth in large-scale molecular dynamics simulation:
       linkage between atomic configuration and von Neumann-Mullins relation"

       ISIJ International, 56 (2016) 2199-2207.

       Awards and Commendations: (22 Sep, 2016)
       大喜多慎君(M1)が日本鉄鋼協会第172回秋季講演大会学生ポスターセッション努力賞を受賞しました
       Shin Okita (M1) received the award of the student poster session at the 172th ISIJ Meeting.

       Awards and Commendations: (22 Sep, 2016)
       福原智君(M1)が日本金属学会 第27回優秀ポスター賞を受賞しました
       Satoru Fukuhara (M1) received the 27th best poster award at the 159th JIM Meeting.

       New Paper Published Online: (5 Aug, 2016)
       T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta, T. Shimokawabe, T. Aoki
       "Primary arm array during directional solidification of a single-crystal binary alloy:
       Large-scale phase-field study"

       Acta Materialia, 118 (2016) 230-243. (open access)

       New Paper Published Online: (23 Jun, 2016)
       T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta, T. Shimokawabe, T. Aoki
       "Large-scale phase-field studies of three-dimensional dendrite competitive growth
       at the converging grain boundary duringdirectional solidification of a bicrystal binary alloy"

       ISIJ International, in advance publication.

       New Paper Published Online: (13 Jun, 2016)
       Y. Maekawa, Y. Shibuta*
       "Dewetting dynamics of nickel thin film on alpha-quartz substrate: a molecular dynamics study"
       [doi:10.1016/j.cplett.2016.06.016]

       Awards and Commendations: (1 Jun, 2016)
       日本計算工学会第21回計算工学講演会において
       京都工芸繊維大学・北海道大学・東京工業大学との共同研究発表が
       グラフィクスアワード 特別賞 (ビジュアルコンピューティング賞) を受賞しました

       New Paper Published Online: (10 Mar, 2016)
       T. Takaki*, M. Ohno, Y. Shibuta, S. Sakane, T. Shimokawabe, T. Aoki
       "Two-dimensional phase-field study of competitive grain growth during
       directional solidification of polycrystalline binary alloy"
       Journal of Crystal Growth, 442 (2016) 14-24.

       Awards and Commendations: (25 Mar, 2016)
       福原智君(B4)が第24回日本金属学会・日本鉄鋼協会奨学賞を受賞しました
       Satoru Fukuhara (B4) received the 24th JIM & ISIJ Young Student Award.

       Awards and Commendations: (24 Mar, 2016)
       大喜多慎君(B4)が日本鉄鋼協会第171回春期講演大会学生ポスターセッション優秀賞を受賞しました
       Shin Okita (B4) received the award of the student poster session at the 171th ISIJ Meeting.

       New Paper Published Online: (9 Mar, 2016)
       K. Shimamura*, Y. Shibuta, S. Ohmura, R. Arifin, F. Shimojo
       "Dissociation dynamics of ethylene molecules on a Ni cluster
       using ab initio molecular dynamics simulations"
       Journal of Physics: Condensed Matter, 28 (2016) 145001.

       New Paper Published Online: (22 Jan, 2016)
       M. Ohno*, T. Takaki, Y. Shibuta
       "Variational formulation and numerical accuracy of a quantitative phase-field model
       for binary alloy solidification with two-sided diffusion"

       Physical Review E, 93 (2016) 012802.

       New Paper Published Online: (10 Jan, 2016)
      
       Y. Shibuta*, S. Sakane, T. Takaki, M. Ohno
       "Submicrometer-scale molecular dynamics simulation of
       nucleation and solidification from undercooled melt:
       linkage between empirical interpretation and atomistic nature"

       Acta Materialia, 105 (2016) 328-337.

       Awards and Commendations: (7 Jan, 2016)
       澁田靖准教授が2015年東京大学工学部ベストティーチングアワードを受賞しました
       Yasushi Shibuta received the 2015 Best Teaching Award
       from the Faculty of Engineering, the University of Tokyo.

       New Paper Published Online: (6 Dec, 2015)
      
       R. Sato, S. Ohkuma, Y. Shibuta, F. Shimojo, S. Yamaguchi*
       "Proton Migration on Hydrated Surface of Cubic ZrO2:
       Ab initio Molecular Dynamics Simulation"

       The Journal of Physical Chemistry C, 119 (2015) 28925-29833.

       New Paper Accepted for Publication: (19 Oct, 2015)
       R. Arifin*, Y. Shibuta, K. Shimamura, F. Shimojo
       "First principle calculation of CH4 decomposition on nickel (111) surface"
       The European Physical Journal B, to appear.

       New Paper Published Online: (27 Aug, 2015)
      
       Y. Shibuta*, K. Oguchi, T. Takaki, M. Ohno
       "Homogeneous nucleation and microstructure evolution
       in million-atom molecular dynamics simulation"

       Scientific Reports, 5 (2015) 13534. (open access)

       Cover Image: August 2015 Issue of JOM: (1 Aug, 2015)
       Y. Shibuta*, M. Ohno, T. Takaki
       "Solidification in a supercomputer: from crystal nuclei to dendrite assemblages"
       JOM, 67 (2015) 1793-1804. (open access)
       reprint(5.3 MB)
       (Cover image appears in the reprint.)

       New Paper Published Online: (29 Jul, 2015)
      
       Y. Shibuta*, K. Shimamura, R. Arifin, F. Shimojo
       "Ab initio molecular dynamics simulation of ethanol decomposition
       on platinum cluster at initial stage of carbon nanotube growth"

       Chemical Physics Letters, 636 (2015) 110-116.
       [doi:10.1016/j.cplett.2015.07.035]

       New Paper Accepted for Publication: (10 Jun, 2015)
       S. Sugiura*, Y. Shibuta, K. Shimamura, M. Misawa, F. Shimojo, S. Yamaguchi
       "Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode:
       ab initio molecular dynamics simulation"

       Solid State Ionics, to appear.
       [doi:10.1016/j.ssi.2015.06.008]

       Awards and Commendations: (29 May, 2015)
       澁田靖准教授が第36回本多記念研究奨励賞(公益財団法人本多記念会)を受賞しました
       Yasushi Shibuta received 36th Honda Memorial Young Researcher Award
       from the Honda memorial foundation.

       New Paper Published Online (Open Access): (27 May, 2015)
       Y. Shibuta*, M. Ohno, T. Takaki
       "Solidification in a supercomputer: from crystal nuclei to dendrite assemblages"
       JOM, [doi:10.1007/s11837-015-1452-2]

       New Lab Launched: (1 Apr, 2015)
       Thanks to recent progress in the high-performance computational environment,
       application range of computational materials science is expanding very rapidly.

       We launch a new group in April 2015, where we carry on research on computational
       modelling of materials process. Our chosen systems of interest range from base materials
       such as iron and steel to advanced materials such as carbon nanotubes and graphene.
       Our cutting-edge approach is opening a new phase of computational metallurgy
       with the aid of high-performance computers.
             Yasushi SHIBUTA
              (Associate professor)