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MATERIALS MODELLING LAB Department of Materials Engineering School of Engineering The University of Tokyo |
| Index Research Publication & Presentation Member Awards Class Access |
New Paper Published Online: (6 Sep, 2024) X. Zhang, L. Zhang*, Y. Wan, Y. Shibuta, X. Huang "Predicting the grain boundary segregation energy of solute atoms in aluminum by first-principles calculation and machine learning" Materials Today Communications, 41 (2024) 110326. New Paper Published Online: (25 Jun, 2024)  K. Noda, Y. Shibuta* "Predicting long-term trends in physical properties from short-term molecular dynamics simulations using long short-term memory (LSTM)" Journal of Physics: Condensed Matter, 36 (2024) 385902. New Paper Published Online: (25 Jun, 2024)  Q. Kong, Y. Shibuta* "Advancing thermal conductivity prediction of metallic materials by integrating molecular dynamics simulation with machine learning" Materials Transactions, 65 (2024) 790-797. New Paper Published Online: (3 Feb, 2024)  Q. Kong, Y. Shibuta* "Predicting materials properties with generative models: applying generative adversarial networks (GANs) for heat flux generation" Journal of Physics: Condensed Matter, 36 (2024) 195901. New Paper Published Online: (15 Jan, 2024)  H. Suzuki, H. Ejima, I. Ohnishi, T. Ichiki, Y. Shibuta* "Molecular dynamics simulation of adhesion of additive molecules in paint materials toward enhancement of anticorrosion performance" ACS Omega, 9 (2024) 4656-4663. (press release) New Paper Published Online: (25 Oct, 2023) H. Fukuda, H. Kuramochi*, Y. Shibuta, T. Ichiki* "Analysis of Brownian motion trajectories of non-spherical nanoparticles using deep learning" APL Machine Learning, 1 (2023) 046104. (press release) Awards and Commendations: (23 Sep, 2023) 大井峻君(M1)が日本金属学会 第41回優秀ポスター賞を受賞しました Shun OI(M1) received the 41th best poster award at the 173th JIM Meeting. New Paper Published Online: (27 Aug, 2023)  K. Sase, Y. Shibuta* "Prediction of microstructure evolution at the atomic scale by deep generative model in combination with recurrent neural networks" Acta Materialia, 259 (2023) 119295. New Paper Published Online: (22 Aug, 2023)  K. Noda, Y. Shibuta* "Prediction of potential energy profiles of molecular dynamic simulation by graph convolutional networks" Computational Materials Science, 229 (2023) 112448. New Paper Published Online: (17 Oct, 2023) R. Isozaki, Y. Shibuta* "Molecular dynamic simulation of kinetics of fcc-bcc heterointerface in phase transformation of iron and carbon steel" ISIJ International, in Advance Online Publication. New Paper Published Online: (7 Jun, 2023)  L. Chalamet, D. Rodney, Y. Shibuta* "Coarse-grained molecular dynamic model for metallic materials" Computational Materials Science, 228 (2023) 112306. New Paper Published Online: (6 Jun, 2023) K. Sakaushi*, Y. Shibuta "Data-assimilation-based algorithm to unveil electrode processes" Denki Kagaku, 91 (2023) 169-177. [in Japanese] New Paper Published Online: (25 May, 2023) Q. Kong, Y. Shibuta* "High-precision prediction of thermal conductivity of metals by molecular dynamics simulation in combination with machine learning approach" Materials Transactions, 64 (2023) 1241-1249. Awards and Commendations: (23 Mar, 2023) 佐瀬浩平君(M2)がマテリアル工学 優秀修士論文賞を受賞しました． Kohei SASE(M2) received Best Master's Thesis Award from Dept. Mater. Eng., Univ. Tokyo. Awards and Commendations: (30 Sep, 2022) 佐瀬浩平君(M2)が日本金属学会 第39回優秀ポスター賞を受賞しました Kohei SASE(M2) received the 39th best poster award at the 171th JIM Meeting. Awards and Commendations: (22 Sep, 2022) Loïc CHALAMET君(M2)がマテリアル工学 優秀修士論文賞を受賞しました． Loïc CHALAMET received Best Master's Thesis Award from Dept. Mater. Eng., Univ. Tokyo. Information: (25 Aug, 2021) 富士通株式会社様 Webサイトにて 当研究室のPRIMEHPC FX700導入事例をご紹介いただきました． 分子動力学の計算はもちろん、創造的発想の推進力としてスーパーコンピュータを活用 New Paper Published Online: (27 Apr, 2019)  Y. Shibuta*, S. Sakane, E. Miyoshi, T. Takaki, M. Ohno "Micrometer-scale molecular dynamics simulation of microstructure formation linked with multi-phase-field simulation in same space scale" Modelling and Simulation in Materials Science and Engineering, 27 (2019) 054002. Information: (27 Dec, 2017) 「Inovator Next 未来を創る東大工学部」（日経BP社）で研究室紹介されました． New Paper Published Online: (9 Feb, 2022) K. Sakaushi*, A. Watanabe, T. Kumeda, Y. Shibuta "Fast-decoding algorithm for electrode processes at electrified interfaces by mean-field kinetic model and Bayesian data assimilation: An active-data-mining approach for the efficient search and discovery of electrocatalysts" ACS Applied Materials & Interfaces, in Articles ASAP. (press release) New Paper Published Online: (17 Dec, 2021)  K. Ueno, S. Fukuhara, Y. Shibuta* "Temperature dependence of solid-liquid interfacial energy for pure metals by metadynamics-based simulations" Materials Transactions, 63 (2022) 209-216. New Paper Published Online: (15 Nov, 2021)  X. Qiang, Y. Iwamoto, A. Watanabe, T. Kameyama, X. He, T. Kaneko, Y. Shibuta, T. Kato* "Non-classical nucleation in vapor-liquid-solid growth of monolayer WS2 revealed by in-situ monitoring chemical vapor deposition" Scientific Reports, 11 (2021) 22285. (press release) ARCHIVES (WHAT'S NEW) (after 1 Apr. 2015) New Paper Published Online: (27 Oct, 2021)  S. Fukuhara, Y. Shibuta* "Free energy surface of initial cap formation in carbon nanotube growth" Nanoscale Advances, 3 (2021) 6191-6196. New Paper Published Online: (7 Sep, 2021) E. Miyoshi*, M.Ohno, Y. Shibuta, A. Yamanaka, T. Takaki "Novel estimation method for anisotropic grain boundary properties based on Bayesian data assimilation and phase-field simulation" Materials & Design, 210 (2021) 110089. New Paper Published Online: (6 Sep, 2021)  Y. Nagatsuma, M. Ohno, T. Takaki, Y. Shibuta* "Bayesian data assimilation of temperature dependence of solid-liquid interfacial properties of nickel" Nanomaterials, 11 (2021) 2308. (selected as Editor's Choice) New Paper Published Online: (13 Jun, 2021)  L. Zhang*, K. Qian, B.W. Schuller, Y. Shibuta "Prediction on mechanical properties of non-equiatomic high-entropy alloy by atomistic simulation and machine learning" Metals, 11 (2021) 922. New Paper Published Online: (14 May, 2021)  H. Ebina, S. Fukuhara, Y. Shibuta* "Accelerated molecular dynamics simulation of vacancy diffusion in substitutional alloy with collective variable-driven hyperdynamics" Computational Materials Science, 196 (2021) 110577. New Paper Published Online: (14 May, 2021)  M. Tsunawaki, S. Fukuhara, Y. Shibuta* "Hierarchical clustering of structural and electronic characteristics obtained from molecular dynamics simulation of catalytic reaction on metal nanoparticle" Materials Transactions, 62 (2021) 829-835. New Paper Officially Published: (16 Nov, 2020) K. Ueno, Y. Shibuta* "Solid-liquid interfacial energy for Fe-Cr alloy under temperature gradient from molecular dynamics simulation" ISIJ International, 60 (2020) 2301-2305. New Paper Published Online: (4 Oct, 2020)  S. Fukuhara*, K.M. Bal*, E.C. Neyts, Y. Shibuta "Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles" Carbon, 171 (2021) 806-813. New Paper Published Online: (19 Sep, 2020) K.M. Bal*, S. Fukuhara, Y. Shibuta, E.C. Neyts "Free energy barriers from biased molecular dynamics simulations" The Journal of Chemical Physics, 153 (2020) 114118. New Paper Published Online: (21 Jun, 2020)  T. Fukuya, Y. Shibuta* "Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation" Computational Materials Science, 184 (2020) 109880. New Paper Published Online: (27 May, 2020)  L. Zhang*, Y. Shibuta "Inverse Hall-Petch relationship of high-entropy alloy by atomistic simulation" Materials Letters, 274 (2020) 128024. New Paper Published Online: (19 May, 2020) M. Ohno*, Y. Oka, S. Sakane, Y. Shibuta, T. Takaki "Bayesian inference of solid-liquid interfacial properties out of equilibrium" Physical Review E, 101 (2020) 052121. New Paper Published Online: (29 Apr, 2020)  T. Fujinaga, Y. Watanabe, Y. Shibuta* "Nucleation dynamics in Al solidification with Al-Ti refiners by molecular dynamics simulation" Computational Materials Science, 182 (2020) 109763. New Paper Published Online: (25 Mar, 2020)  S. Orihara, Y. Shibuta*, T. Mohri "Molecular dynamics simulation of nucleation from undercooled melt of nickel-aluminum alloy and discussion on polymorphism in nucleation" Materials Transactions, 61 (2020) 750-757. New Paper Published Online: (12 Mar, 2020) S. Sakane, T. Takaki*, M. Ohno, Y. Shibuta, T. Aoki "Two-dimensional large-scale phase-field lattice Boltzmann simulation of polycrystalline equiaxed solidification with motion of a massive number of dendrites" Computational Materials Science, 178 (2020) 109639. New Paper Published Online: (21 Feb, 2020) Y. Mitsuyama, T. Takaki*, S. Sakane, Y. Shibuta, M. Ohno "Permeability tensor for columnar dendritic structures: Phase-field and lattice Boltzmann study" Acta Materialia, 188 (2020) 282-287. New Paper Published Online: (8 Feb, 2020)  S. Fukuhara*, K.M. Bal, E.C. Neyts, Y. Shibuta "Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics" Computational Materials Science, 177 (2020) 109581. New Paper Published Online: (10 Dec, 2019)  L. Zhang*, W. Mao, M. Liu, Y. Shibuta "Mechanical response and plastic deformation of coherent twin boundary with perfect and defective structures" Mechanics of Materials, 141 (2020) 103266. New Paper Published Online: (23 Jul, 2019)  S. Fukuhara*, M. Misawa, F. Shimojo, Y. Shibuta "Ab initio molecular dynamics simulation of ethanol dissociation reactions on alloy catalysts in carbon nanotube growth" Chemical Physics Letters, 731 (2019) 136619. New Paper Published Online: (18 May, 2019) K. Ueno, Y. Shibuta* "Composition dependence of solid-liquid interfacial energy of Fe-Cr binary alloy from molecular dynamics simulations" Computational Materials Science, 167 (2019) 1-7. New Paper Published Online: (15 May, 2019)  L. Zhang*, Y. Shibuta, C. Lu, X. Huang "Interaction between nano-voids and migrating grain boundary by molecular dynamics simulation" Acta Materialia, 173 (2019) 206-224. Awards and Commendations: (3 May, 2019) Y. Shibuta received 2019 Acta Materialia and Scripta Materialia outstanding reviewer awards. New Paper Published Online: (8 Apr, 2019)  T. Fujinaga, Y. Shibuta* "Molecular dynamics simulation of athermal heterogeneous nucleation of solidification" Computational Materials Science, 164 (2019) 74-81. New Paper Published Online: (25 Jan, 2019) Y. Shibuta* "Estimation of thermodynamic and interfacial parameters of metallic materials by molecular dynamics simulations" Materials Transactions, 60 (2019) 180-188. New Paper Published Online: (25 Jan, 2019) M. Ohno*, Y. Shibuta, T. Takaki "Multi-phase-field modeling of transformation kinetics at multiple scales and its application to welding of steel" Materials Transactions, 60 (2019) 170-179. New Paper Published Online: (13 Dec, 2018)  K. Ueno, Y. Shibuta* "Solute partition at solid-liquid interface of binary alloy from molecular dynamics simulation" Materialia, 4 (2018) 553-557. 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 Published Online: (23 Oct, 2018)  L. Zhang*, Y. Shibuta, X. Huang, C. Lu, M. Liu "Grain boundary induced deformation mechanisms in nanocrystalline Al by molecular dynamics simulation: from interatomic potential perspective" Computational Materials Science, 156 (2019) 421-433. Awards and Commendations: (20 Sep, 2018) 藤永拓也君(M1)が日本金属学会 第31回優秀ポスター賞を受賞しました Takuya Fujinaga (M1) received the 31th best poster award at the 163th JIM Meeting. 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 Selected as Cover Article: (7 Sep, 2018)  Y. Shibuta*, M. Ohno, T. Takaki "Advent of cross-scale modeling: High-performance computing of solidification and grain growth" (invited progress report) Advanced Theory and Simulations, 1 (2018) 1800065. (cover picture available) Information: (1 Aug, 2018) 澁田靖准教授が東京大学オープンキャンパス2018において模擬講義を行いました 講義題目「スーパーコンピュータを活用した材料開発の最前線」 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)
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