Materials Modelling Lab - publication

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

Index Research Publication & Presentation Member Awards Class Access

Journal Conference(int'l, abroad) Conference(in Japan) Workshop & Seminar Book

2025 2024 2023 2022 2021 2020 2019 - 2015 2014 - 2011 Before 2010

[Japanese version]
last update, 3 Dec, 2024

2025
195. T. Yazawa, Y. Shibuta, M. Ohno*,
"Molecular dynamics simulation of excess vacancy formation
during rapid solidification of pure metals"
Computational Materials Science, 247 (2025) 113510.
[doi:10.1016/j.commatsci.2024.113510]

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2024
194. R. Sato*, S. Kawakami, H. Ejima, T. Ujii, K. Sato, T. Ichiki, Y. Shibuta
"Dynamic Correlation Analysis between Stress-Strain Curve and
Polymer Film Structure Using Persistent Homology"
Journal of Chemical Theory and Computation, in ASAP articles.
[doi:10.1021/acs.jctc.4c01418] (press release)

193. Y. Shibuta*, R. Isozaki, R. Sato
"Atomistic modeling of fcc-to-bcc phase transformation"
Proceedings of the 7th International Symposium on Steel Science
(ISSS 2024) Pages 129-134
[doi:10.2355/isijisss.2024.0_129]

192. 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.
[doi:10.1016/j.mtcomm.2024.110326]

191. L. Zhang*, Z. Zhang, X. Zhang, Y. Shibuta, X. Huang
"Structural evolution and mechanical response of multiple
Al Σ5(210) grain boundaries with segregation of
solute atoms: First-principles study"
Materialia, 37 (2024) 102193.
[doi:10.1016/j.mtla.2024.102193]

190. K. Noda, Y. Shibuta*
"Predicting long-term trends in physical properties from
short-term molecular dynamics simulations
using long short-term memory"
Journal of Physics: Condensed Matter, 36 (2024) 385902.
[doi:10.1088/1361-648X/ad258b]

189. 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.
[doi:10.2320/matertrans.MT-M2024021]

188. Y. Shibuta*
"Molecular dynamics of solidification"
ISIJ International, 64 (2024) 1107-1124.
[doi:10.2355/isijinternational.ISIJINT-2024-010]
(review article)

187. G. Kim, T. Takaki, Y. Shibuta, H. Ko, M. Ohno*
"Morphological diversity in directionally-solidified microstructures
with varying anisotropy of solid-liquid interfacial free energy"
Journal of Materials Research and Technology, 30 (2024) 4044-4052.
[doi:10.1016/j.jmrt.2024.04.126]

186. T. Takaki*, Y. Mitsuyama, S. Sakane, M. Ohno, Y. Shibuta, T. Aoki
"Computing the permeability of tilted columnar dendrites
with phase-field and lattice Boltzmann methods"
International Journal of Thermofluids, 22 (2024) 100649.
[doi:10.1016/j.ijft.2024.100649]

185. Q. Kong, Y. Shibuta*
"Predicting materials properties with generative models:
applying generative adversarial networks for heat flux generation"
Journal of Physics: Condensed Matter, 36 (2024) 195901.
[doi:10.1088/1361-648X/ad258b]

184. 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.
[doi:10.1021/acsomega.3c07902] (press release)

183. R. Isozaki, Y. Shibuta*
"Molecular dynamic simulation of kinetics of fcc-bcc heterointerface
in phase transformation of iron and carbon steel"
ISIJ International, 64 (2024) 184-191.
[doi:10.2355/isijinternational.ISIJINT-2023-153]

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2023
182. 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.
[doi:10.1063/5.0160979] (press release)

181. 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.
[doi:10.1016/j.actamat.2023.119295]

180. K. Noda, Y. Shibuta*
"Prediction of potential energy profiles of molecular dynamic simulation
by graph convolutional networks"
Computational Materials Science, 229 (2023) 112448.
[doi:10.1016/j.commatsci.2023.112448]

179. R. Yamada, J. Lee, T. Takaki, Y. Shibuta, M. Ohno*
"Dependence of eutectic fraction on inclination angle of columnar dendrite
structures in Al-3 mass% Cu alloy analyzed by phase-field simulation"
ISIJ International, 63 (2022) 1108-1113.
[doi:10.2355/isijinternational.ISIJINT-2022-449]

178. L. Chalamet, D. Rodney, Y. Shibuta*
"Coarse-grained molecular dynamic model for metallic materials"
Computational Materials Science, 228 (2023) 112306.
[doi:10.1016/j.commatsci.2023.112306]

177. K. Sakaushi*, Y. Shibuta
"Data-assimilation-based algorithm to unveil electrode processes"
Denki Kagaku, 91 (2023) 169-177. [in Japanese]
[doi:10.5796/denkikagaku.23-FE0009]

176. 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.
[doi:10.2320/matertrans.MT-M2022204]

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2022
175. E. Miyoshi*, M. Ohno, Y. Shibuta, A. Yamanaka, T. Takaki
"Validating a mean-field theory via large-scale phase-field simulations for abnormal
grain growth induced by nonuniform grain boundary properties"
Journal of Materials Science, 57 (2022) 16690-16709.
[doi:10.1007/s10853-022-07660-4]

174. B. Cheng, J. Yu, T. Arisawa, K. Hayashi, J.J. Richardson, Y. Shibuta, H. Ejima*
"Ultrastrong underwater adhesion on diverse substrates
using non-canonical phenolic groups"
Nature Communications, 13 (2022) 1892.
[doi:10.1038/s41467-022-29427-w] (press release)

173. G. Kim, R. Yamada, T. Takaki, Y. Shibuta, M. Ohno*
"Inverse analysis of anisotropy of solid-liquid interfacial free energy
based on machine learning"
Computational Materials Science, 207 (2022) 111294.
[doi:10.1016/j.commatsci.2022.111294]

172. 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, 14 (2022) 22889-22902.
[doi:10.1021/acsami.1c21038] (press release)

171. 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.
[doi:10.2320/matertrans.MT-M2021156]

170. R. Yamada, M. Kudo, G. Kim, T. Takaki, Y. Shibuta, M. Ohno*
"Time invariance of three-dimensional morphology of
equiaxed dendrite: A phase-field study"
Computational Materials Science, 204 (2022) 111173.
[doi:10.1016/j.commatsci.2021.111173]

169. T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta, T. Aoki
"Phase-field study on an array of tilted columnar dendrites
during the directional solidification of a binary alloy"
Computational Materials Science, 203 (2022) 111143.
[doi:10.1016/j.commatsci.2021.111143]

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2021
168. 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.
[doi:10.1038/s41598-021-01666-9] (press release)

167. S. Fukuhara, Y. Shibuta*
"Free energy surface of initial cap formation in carbon nanotube growth"
Nanoscale Advances, 3 (2021) 6191-6196.
[doi:10.1039/D1NA00377A]

166. 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.
[doi:10.1016/j.matdes.2021.110089]

165. 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)
[doi:10.3390/nano11092308]

164. L. Zhang*, K. Qian, J. Huang, M. Liu, Y. Shibuta
"Molecular dynamics simulation and machine learning of mechanical
response in non-equiatomic FeCrNiCoMn high entropy alloy"
Journal of Materials Research and Technology, 13 (2021) 2043-2054.
[doi:10.1016/j.jmrt.2021.06.021]

163. 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.
[doi:10.3390/met11060922]

162. 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.
[doi:10.1016/j.commatsci.2021.110577]

161. 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.
[doi:10.2320/matertrans.MT-M2021032]

160. J. Lee , M. Ohno*, Y. Shibuta, T. Takaki
"Uniquely selected primary dendrite arm spacing during
competitive growth of columnar grains in Al-Cu alloy"
Journal of Crystal Growth, 558 (2021) 126014.
[doi:10.1016/j.jcrysgro.2020.126014]

159. 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.
[doi:10.1016/j.carbon.2020.09.059]

158. E. Miyoshi, T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta, T. Aoki
"Large-scale phase-field study of anisotropic grain growth:
Effects of misorientation-dependent grain boundary energy and mobility"
Computational Materials Science, 186 (2021) 109992.
[doi:10.1016/j.commatsci.2020.109992]

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2020
157. 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.
[doi:10.1063/5.0020240]

156. 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.
[doi:10.2355/isijinternational.ISIJINT-2019-769]

155. C. Guo, T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta, T. Mohri
"Overgrowth behavior at converging grain boundaries during competitive
grain growth: A two-dimensional phase-field study"
International Journal of Heat and Mass Transfer, 160 (2020) 120196.
[doi:10.1016/j.ijheatmasstransfer.2020.120196]

154. T. Fukuya, Y. Shibuta*
"Machine learning approach to automated analysis of atomic
configuration of molecular dynamics simulation"
Computational Materials Science, 184 (2020) 109880.
[doi:10.1016/j.commatsci.2020.109880]

153. L. Zhang*, Y. Shibuta
"Inverse Hall-Petch relationship of high-entropy alloy
by atomistic simulation"
Materials Letters, 274 (2020) 128024.
[doi:10.1016/j.matlet.2020.128024]

152. 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.
[doi:10.1103/PhysRevE.101.052121]

151. 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.
[doi:10.1016/j.commatsci.2020.109763]

150. 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.
[doi:10.1016/j.commatsci.2020.109639]

149. M. Ohno*, Y. Shibuta, T. Takaki
"High performance computing of solidification microstructures
and emergence of cross-scale approach"
Materia Japan, 59 (2020) 139-144. [in Japanese]
[doi:10.2320/materia.59.139]

148. 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.
[doi:10.1016/j.actamat.2020.02.016]

147. 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.
[doi:10.1016/j.commatsci.2020.109581]

146. 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.
[doi:10.2320/matertrans.MT-M2019353]

145. 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.
[doi:10.1016/j.mechmat.2019.103266]

144. T. Narumi*, Y. Shibuta, T. Yoshikawa
"Molecular dynamics study of the effect of carbon atoms
on the surface tension of silicon-carbon alloy"
ISIJ International, 60 (2020) 199-204.
[doi:10.2355/isijinternational.ISIJINT-2019-308]

143. E. Miyoshi, T. Takaki*, M. Ohno, Y. Shibuta
"Accuracy evaluation of phase-field models for grain growth simulation
with anisotropic grain boundary properties"
ISIJ International, 60 (2020) 160-167.
[doi:10.2355/isijinternational.ISIJINT-2019-305]

142. T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta, T. Aoki
"Large-scale phase-field lattice Boltzmann study on the effects of
natural convection on dendrite morphology
formed during directional solidification of a binary alloy"
Computational Materials Science, 171 (2020) 109209.
[doi:10.1016/j.commatsci.2019.109209]

141. Y. Mitsuyama, T. Takaki*, S. Sakane, Y. Shibuta, M. Ohno
"Permeability tensor for various columnar dendrite structures"
IOP Conference Series: Materials Science and Engineering, 861 (2020) 012029.
[doi:10.1088/1757-899X/861/1/012029]

140. T. Fujinaga, Y. Shibuta*
"Molecular dynamics simulation of heterogeneous nucleation
from concave cavity at surface of grain refiner"
IOP Conference Series: Materials Science and Engineering, 861 (2020) 012053.
[doi:10.1088/1757-899X/861/1/012053]

139. K. Ueno*, Y. Shibuta
"Molecular dynamics study of composition dependence of
solid-liquid interfacial energy of Fe-Ni binary alloy"
IOP Conference Series: Materials Science and Engineering, 861 (2020) 012064.
[doi:10.1088/1757-899X/861/1/012064]

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2019 - 2015
138. 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.
[doi:10.1016/j.cplett.2019.136619]

137. 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.
[doi:10.1016/j.commatsci.2019.05.023]

136. 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.
[doi:10.1016/j.actamat.2019.05.020]

135. S. Sakane, T. Takaki*, M. Ohno, Y. Shibuta, T. Aoki
"Acceleration of phase-field lattice Boltzmann simulation of dendrite growth
with thermosolutal convection by the multi-GPUs parallel computation
with multiple mesh and time step method"
Modelling and Simulation in Materials Science and Engineering, 27 (2019) 054004.
[doi:10.1088/1361-651X/ab20b9]

134. E. Miyoshi, T. Takaki*, M. Ohno, Y. Shibuta, S. Sakane, T. Aoki
"Large-scale phase-field simulation of three-dimensional isotropic grain growth
in polycrystalline thin films"
Modelling and Simulation in Materials Science and Engineering, 27 (2019) 054003.
[doi:10.1088/1361-651X/ab1e8b]

133. 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.
[doi:10.1088/1361-651X/ab1d28]

132. T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta
"Competitive growth during directional solidification of a binary alloy
with natural convection: Two-dimensional phase-field study"
Modelling and Simulation in Materials Science and Engineering, 27 (2019) 054001.
[doi:10.1088/1361-651X/ab1a17]

131. T. Fujinaga, Y. Shibuta*
"Molecular dynamics simulation of athermal heterogeneous
nucleation of solidification"
Computational Materials Science, 164 (2019) 74-81.
[doi:10.1016/j.commatsci.2019.03.061]

130. S. Sakane, T. Takaki*, M. Ohno, Y. Shibuta
"Simulation method based on phase-field lattice Boltzmann model for
longdistance sedimentation of single equiaxed dendrite"
Computational Materials Science, 164 (2019) 39-45.
[doi:10.1016/j.commatsci.2019.03.047]

129. G.W. Kim, T. Takaki, Y. Shibuta, S. Sakane, K. Matsuura, M. Ohno*
"A parametric study of morphology selection in equiaxed dendritic solidification"
Computational Materials Science, 162 (2019) 76-81.
[doi:10.1016/j.commatsci.2019.02.027]

128. Y. Shibuta*
"Estimation of thermodynamic and interfacial parameters of metallic materials
by molecular dynamics simulations"
Materials Transactions, 60 (2019) 180-188.
[doi:10.2320/matertrans.ME201712]

127. 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.
[doi:10.2320/matertrans.ME201711]

126. 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.
[doi:10.1016/j.actamat.2018.10.039]

125. 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
[doi:10.1016/j.commatsci.2018.10.021]

124. T. Fujinaga*, Y. Shibuta
"Molecular dynamics simulation of heterogeneous nucleation
via grain refiner inoculated in aluminium melt"
IOP Conference Series: Materials Science and Engineering, 529 (2019) 012047.
[doi:10.1088/1757-899X/529/1/012047]

123. K. Ueno*, Y. Shibuta
"Semi-grand canonical Monte Carlo simulation
for derivation of thermodynamic properties of binary alloy"
IOP Conference Series: Materials Science and Engineering, 529 (2019) 012037.
[doi:10.1088/1757-899X/529/1/012037]

122. K. Ueno, Y. Shibuta*
"Solute partition at solid-liquid interface of binary alloy
from molecular dynamics simulation"
Materialia, 4 (2018) 553-557.
[doi:10.1016/j.mtla.2018.11.011]

121. 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.
[doi:10.1002/pssb.201800228]
(selected as Back cover of Phys. Status Solidi B 9/2018)
(Introduced in Advanced Science News)

120. Y. Shibuta*, M. Ohno, T. Takaki
"Advent of cross-scale modeling: High-performance computing of
solidification and grain growth"
Advanced Theory and Simulations, 1 (2018) 1800065.
(invited progress report)
[doi:10.1002/adts.201800065]
(selected as Cover picture of Adv. Theory Simul. 9/2018)

119. 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, 53 (2018) 15165-15180.
[doi:10.1007/s10853-018-2680-y]

118. 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.
[doi:10.1016/j.commatsci.2018.05.046]

117. T. Takaki*, S. Sakane, M. Ohno, Y. Shibuta, T. Aoki, C.-A. Gandin
"Competitive grain growth during directional solidification
of a polycrystalline binary alloy:
Three-dimensional large-scale phase-field study"
Materialia, 1 (2018) 104-113.
[doi:10.1016/10.1016/j.mtla.2018.05.002]

116. 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.
[doi:10.1016/j.jcrysgro.2018.05.003]

115. 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.
[doi:10.1016/j.actamat.2018.04.060]

114. B.M. Lowe*, C-K. Skylaris, N.G. Green, Y. Shibuta, T. Sakata*
"Molecular dynamics simulation of potentiometric sensor response:
effect of biomolecules, surface morphology and surface charge"
Nanoscale, 10 (2018) 8650-8666.
[doi:10.1039/C8NR00776D]

113. 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.
[doi:10.1088/1361-651X/aaacaa]

112. 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.
[doi:10.1016/j.commatsci.2018.02.004]

111. B.M. Lowe, C-K. Skylaris, N.G. Green, Y. Shibuta, T. Sakata*
"Calculation of surface potentials at the silica-water interface
using molecular dynamics: challenges and opportunities"
Japanese Journal of Applied Physics, 57 (2018) 04FM02.
[doi:10.7567/JJAP.57.04FM02]

110. S. Sakane, T. Takaki*, M. Ohno, Y. Shibuta, T. Shimokawabe, T. Aoki
"Three-dimensional morphologies of inclined equiaxed dendrites growing
under forced convection by phase-field-lattice Boltzmann method"
Journal of Crystal Growth, 483 (2018) 147-155.
[doi:10.1016/j.jcrysgro.2017.11.029]

109. L. Zhang*, C. Lu*, K. Tieu, Y. Shibuta
"Dynamic interaction between grain boundary and stacking fault tetrahedron"
Scripta Materialia, 144 (2018) 78-83.
[doi:10.1016/j.scriptamat.2017.09.027]

108. 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.
[doi:10.1038/s41598-017-11712-0]
(press release from Tohoku University)

107. M. Ohno*, T. Takaki, Y. Shibuta
"Variational formulation of a quantitative phase-field model for
nonisothermal solidification in a multicomponent alloy"
Physical Review E, 96 (2017) 033311.
[doi:10.1103/PhysRevE.96.033311]

106. 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
[doi:10.1149/2.0921712jes]

105. Y. Shibuta*
"Molecular dynamics of microstructure formation and solidification process
for metallic materials (title in Japanese)"
Ensemble, 19(3) (2017) 158-164. [in Japanese]
[doi:10.11436/mssj.19.158]

104. 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.
[doi:10.1039/C7CP01650F]

103. 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.
[doi:10.1038/s41524-017-0029-8]
(press release from KIT)

102. 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.
[doi:10.2355/isijinternational.ISIJINT-2017-221]

101. S. Fukuhara*, F. Shimojo, Y. Shibuta
"Conformation and catalytic activity of nickel-carbon clusterfor ethanol dissociation
in carbon nanotube synthesis: ab initio molecular dynamics simulation"
Chemical Physics Letters, 679 (2017) 164-171.
[doi:10.1016/j.cplett.2017.04.086]

100. Y. Shibuta*, S. Sakane, E. Miyoshi, S. Okita, T. Takaki, M. Ohno
"Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics
simulation of solidification of pure metal"
Nature Communications, 8 (2017) 10.
[doi:10.1038/s41467-017-00017-5] (press release)

99. 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.
[doi:10.1016/j.jcp.2017.01.053]

98. S. Okita, W. Verestek, S. Sakane, T. Takaki, M. Ohno, Y. Shibuta*
"Molecular dynamics simulations investigating consecutive nucleation,
solidification and grain growth in a twelve-million-atom Fe-system"
Journal of Crystal Growth, 474 (2017) 140-145.
[doi:10.1016/j.jcrysgro.2016.11.120]

97. T. Takaki*, R. Rojas, S. Sakane, M. Ohno, Y. Shibuta, T. Shimokawabe, T. Aoki
"Phase-field-lattice Boltzmann studies for dendritic growth with natural convection"
Journal of Crystal Growth, 474 (2017) 146-153.
[doi:10.1016/j.jcrysgro.2016.11.099]

96. S. Sakane, T. Takaki*, R. Rojas, M. Ohno, Y. Shibuta, T. Shimokawabe, T. Aoki
"Multi-GPUs parallel computation of dendrite growth in forced convection
using the phase-field-lattice Boltzmann model"
Journal of Crystal Growth, 474 (2017) 154-159.
[doi:10.1016/j.jcrysgro.2016.11.103]

95. 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"
Physical Chemistry Chemical Physics, 19 (2017) 2687-2701.
[doi:10.1039/C6CP04101A]
(selected as Inside front cover picture of PCCP, Issue 4, 2017.)

94. K. Pongmorakot*, S. Nambu, Y. Shibuta, T. Koseki
"Investigation on the mechanism of steel/steel
solid-state bonding at low temperatures"
Science and Technology of Welding and Joining, 22 (2017) 257-263.
[doi:10.1080/13621718.2016.1222237]

93. 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.
[doi:10.2355/isijinternational.ISIJINT-2016-408]

92. 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.
[doi:10.1016/j.actamat.2016.07.049]

91. Y. Maekawa, Y. Shibuta*
"Dewetting dynamics of nickel thin film on alpha-quartz substrate:
a molecular dynamics study"
Chemical Physics Letters, 658 (2016) 30-36.
[doi:10.1016/j.cplett.2016.06.016]

90. H. Suzuki, T. Kaneko, Y. Shibuta, M. Ohno, Y. Maekawa, T. Kato*
"Wafer-scale fabrication and growth dynamics of
suspended graphene nanoribbon arrays"
Nature Communications, 7 (2016) 11797.
[doi:10.1038/ncomms11797] (press release)

89. 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, 56 (2016) 1427-1435.
[doi:10.2355/isijinternational.ISIJINT-2016-156]

88. 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.
[doi:10.1088/0953-8984/28/14/145001]

87. 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.
[doi:10.1016/j.jcrysgro.2016.01.036]

86. 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.
[doi:10.1016/j.actamat.2015.12.033]

85. 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.
[doi:10.1103/PhysRevE.93.012802]

84. 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, 285 (2016) 209-214.
[doi:10.1016/j.ssi.2015.06.008]

83. R. Arifin*, Y. Shibuta, K. Shimamura, F. Shimojo
"First principles molecular dynamics simulation of graphene growth
on Nickel (111) surface"
IOP Conference Series: Materials Science and Engineering, 128 (2016) 012032.
[doi:10.1088/1757-899X/128/1/012032]

82. Y. Shibuta*, K. Oguchi, T. Takaki, M. Ohno
"Homogeneous nucleation and microstructure evolution
in million-atom molecular dynamics simulation"
Scientific Reports, 5 (2015) 13534.
[doi:10.1038/srep13534]

81. 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) 28925-28933.
[doi:10.1021/acs.jpcc.5b09026]

80. R. Arifin*, Y. Shibuta, K. Shimamura, F. Shimojo
"First principle calculation of CH₄ decomposition on nickel (111) surface"
The European Physical Journal B, 88 (2015) 303.
[doi:10.1140/epjb/e2015-60557-7]

79. 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]

78. Y. Shibuta*, M. Ohno, T. Takaki
"Solidification in a supercomputer: from crystal nuclei to dendrite assemblages"
JOM, 67 (2015) 1793-1804.
[doi:10.1007/s11837-015-1452-2]
(reprint with cover picture, 5.3 MB)

77. R. Arifin*, Y. Shibuta, K. Shimamura, F. Shimojo, S. Yamaguchi
"Ab initio molecular dynamics simulation of ethylene reaction
on nickel (111) surface"
The Journal of Physical Chemistry C, 119 (2015) 3210-3216.
[doi:10.1021/jp512148b]

76. Y. Maekawa, Y. Shibuta, T. Sakata*
"Effect of double strand DNA on electrical double layer structure
at oxide/electrolyte interface in classical molecular dynamics simulation."
Chemical Physics Letters, 619 (2015) 152-157.
[doi:10.1016/j.cplett.2014.11.068]

75. K. Shimamura*, R. Arifin, T. Oguri, Y. Shibuta, S. Ohmura, F. Shimojo, S. Yamaguchi
"Reaction of ethylene molecules with a nickel cluster:
ab initio molecular dynamics study"
Transactions of the Materials Research Society of Japan, 40 (2015) 215-218.
[doi:10.14723/tmrsj.40.215]

74. S. Sugiura*, Y. Shibuta, K. Shimamura, M. Misawa, F. Shimojo, S. Yamaguchi
"Ab Initio molecular dynamics simulation of oxygen adsorption
and electron transfer on SOFC cathode "
ECS Transactions, 68 (2015) 3229-3237 .
[doi:10.1149/06801.3229ecst]

73. M. Ohno*, T. Takaki, Y. Shibuta
"Microsegregation in multicomponent alloy analysed by
quantitative phase-field model"
IOP Conference Series: Materials Science and Engineering, 84 (2015) 012075.
[doi:10.1088/1757-899X/84/1/012075]

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2014 - 2011
72. Y. Maekawa, Y. Shibuta, T. Sakata*
"Distinctive potential behavior at oxidized surface of semiconductor device
in concentrated aqueous salt solution"
ChemElectroChem, 1 (2014) 1516-1524.
[doi:10.1002/celc.201402069]
(selected as Cover picture of ChemElectroChem 9/2014 with Cover profile.)

71. Y. Shibuta*, R. Arifin, K. Shimamura, T. Oguri, F. Shimojo, S. Yamaguchi
"Low reactivity of methane on copper surface during graphene synthesis
via CVD process: ab initio molecular dynamics simulation"
Chemical Physics Letters, 610-611 (2014) 33-38.
[doi:10.1016/j.cplett.2014.06.058]

70. Y. Maekawa, Y. Shibuta, T. Sakata*
"Elucidation of semiconductor/bio-interface structure with massive
classical molecular dynamics simulation"
Journal of The Surface Finishing Society of Japan, 65 (2014) 251-256. [in Japanese]
[doi:10.4139/sfj.65.251]

69. Y. Shibuta*, K. Oguchi, M. Ohno
"Million-atom molecular dynamics simulation on spontaneous evolution of anisotropy
in solid nucleus during solidification of iron"
Scripta Materialia, 86 (2014) 20-23.
[doi:10.1016/j.scriptamat.2014.04.021]

68. T. Oguri, K. Shimamura, Y. Shibuta*, F. Shimojo, S. Yamaguchi
"Bond dissociation mechanism of ethanol during carbon nanotube synthesis via
alcohol catalytic CVD technique: ab initio molecular dynamics simulation"
Chemical Physics Letters, 595-596 (2014) 185-191.
(selected as Editor's Choice)
[doi:10.1016/j.cplett.2014.02.002]

67. Y. Maekawa, Y. Shibuta, T. Sakata*
"Charge behaviors around oxide device/pseudo-physiological solution interface
with molecular dynamic simulations"
Japanese Journal of Applied Physics, 52 (2013) 127001.
[doi:10.7567/JJAP.52.127001]

66. L.W. Chen*, Y. Shibuta, M. Kambara, T. Yoshida
"Molecular dynamics simulation of the role of hydrogenated Si clusters
for fast rate mesoplasma epitaxy"
Journal of Physics D: Applied Physics, 46 (2013) 425302.
[doi:10.1088/0022-3727/46/42/425302]

65. J.A. Elliott*, Y. Shibuta, H. Amara, C. Bichara, E.C. Neyts
"Atomistic modelling of CVD synthesis of carbon nanotubes and graphene"
Nanoscale, 5 (2013) 6662-6676.
(Feature article)
[doi:10.1039/C3NR01925J]

64. T. Oguri, K. Shimamura, Y. Shibuta*, F. Shimojo, S. Yamaguchi
"Ab initio molecular dynamics simulation of dissociation of ethanol on nickel cluster:
understanding initial stage of metal-catalyzed growth of carbon nanotubes"
The Journal of Physical Chemistry C, 117 (2013) 9983-9990.
[doi:10.1021/jp403006m]

63. Y. Shibuta*, R. Arifin, K. Shimamura, T. Oguri, F. Shimojo, S. Yamaguchi
"Ab initio molecular dynamics simulation of dissociation of methane on nickel(111) surface:
unravelling initial stage of graphene growth via a CVD technique"
Chemical Physics Letters, 565 (2013) 92-97.
(selected as Editor's Choice Articles and Highly Cited Research 2016)
[doi:10.1016/j.cplett.2013.02.038]

62. L.W. Chen*, Y. Shibuta, M. Kambara, T. Yoshida
"Nanocluster dynamics in fast rate epitaxy under mesoplasma condition"
Chemical Physics Letters, 564 (2013) 47-53.
[doi:10.1016/j.cplett.2013.02.005]

61. Y. Shibuta*, T. Sato, T. Suzuki, H. Ohta, M. Kurata
"Morphology of uranium electrodeposits on cathode in electrorefining process:
a phase-field simulation"
Journal of Nuclear Materials, 436 (2013) 61-67.
[doi:10.1016/j.jnucmat.2013.01.299]

60. T. Kawashima*, S. Miyoshi, Y. Shibuta, S. Yamaguchi
"Particle size dependence of polarization of Ni/YSZ cermet anodes for SOFCs"
Journal of Power Sources, 234 (2013) 147-153.
[doi:10.1016/j.jpowsour.2013.01.125]

59. K. Shimamura*, T. Oguri, Y. Shibuta, S. Ohmura, F. Shimojo, S. Yamaguchi
"Ab initio study of dissociation reaction of ethylene molecules on nickel cluster"
Journal of Physics: Conference Series, 454 (2013) 012022.
[doi:10.1088/1742-6596/454/1/012022]

58. Y. Shibuta*, K. Oguchi, T. Suzuki
"Large-scale molecular dynamics study on evolution of grain boundary groove of iron"
ISIJ International, 52 (2012) 2205-2209.
[doi:10.2355/isijinternational.52.2205]

57. L.W. Chen*, Y. Shibuta, M. Kambara, T. Yoshida
"Molecular dynamics simulation of Si nanoclusters in high rate and low temperature epitaxy"
Journal of Applied Physics, 111 (2012) 123301.
[doi:10.1063/1.4729057]
(selected for the article in Virtual Journal of Nanoscale Science & Technology, Vol. 26, Issue 1)

56. K. Oguchi, Y. Shibuta*, T. Suzuki
"Accelerating Molecular Dynamics Simulation performed on GPU"
Journal of the Japan Institute of Metals, 76 (2012) 462-467. [in Japanese]
[doi:10.2320/jinstmet.76.462]

55. Y. Shibuta*, J.A. Elliott
"Interaction between graphene and nickel(111) surfaces with commensurate
and incommensurate orientational relationships"
Chemical Physics Letters, 538 (2012) 112-117.
[doi:10.1016/j.cplett.2012.04.048]

54. Y. Shibuta*
"Phase transition of metal nanowires confined in a low-dimensional nanospace"
Chemical Physics Letters, 532 (2012) 84-89.
[doi:10.1016/j.cplett.2012.02.048]

53. Y. Shibuta*
"A molecular dynamics study of effects of size and cooling rate
on the structure of molybdenum nanoparticles"
Journal of Thermal Science and Technology, 7 (2012) 45-57.
[doi:10.1299/jtst.7.45]

52. Y. Shibuta*, J.A. Elliott
"Interaction between two graphene sheets with a turbostratic orientational relationship"
Chemical Physics Letters, 512 (2011) 146-150.
(selected as Editor's Choice)
[doi:10.1016/j.cplett.2011.07.013]

51. S. Tateyama, Y. Shibuta*, T. Kumagai, T. Suzuki
"A molecular dynamics study of bidirectional phase transformation between bcc and fcc iron"
ISIJ International, 51 (2011) 1710-1716.
[doi:10.2355/isijinternational.51.1710]

50. R. Hashimoto, Y. Shibuta*, T. Suzuki
"Estimation of solid-liquid interfacial energy from Gibbs-Thomson effect:
a molecular dynamics study"
ISIJ International, 51 (2011) 1664-1667.
[doi:10.2355/isijinternational.51.1664]

49. Y. Shibuta*, S. Unoura, T. Sato, H. Shibata, M. Kurata, T. Suzuki
"A phase-field simulation of uranium dendrite growth on cathode in electrorefining process"
Journal of Nuclear Materials, 414 (2011) 114-119.
[doi:10.1016/j.jnucmat.2011.01.040]

48. Y. Shibuta*
"A numerical approach to the metal-catalyzed growth process of carbon nanotubes"
Diamond and Related Materials, 20 (2011) 334-338.
[doi:10.1016/j.diamond.2011.01.031]

47. Y. Shibuta*, T. Suzuki
"A molecular dynamics study of cooling rate during solidification of metal nanoparticles"
Chemical Physics Letters, 502 (2011) 82-86.
[doi:10.1016/j.cplett.2010.12.020]

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2010 - 2006
46. E.C. Neyts*, Y. Shibuta, A.C.T. van Duin, A. Bogaerts
"Catalyzed growth of carbon nanotube with definable chirality
by hybrid molecular dynamics / force biased Monte Carlo simulations"
ACS Nano, 4 (2010) 6665-6672.
[doi:10.1021/nn102095y]

45. Y. Shibuta*, T. Suzuki
"Melting and solidification point of fcc-metal nanoparticles with respect to particle size:
a molecular dynamics study"
Chemical Physics Letters, 498 (2010) 323-327.
[doi:10.1016/j.cplett.2010.08.082]

44. Y. Okajima, Y. Shibuta*, T. Suzuki
"A phase-field model for electrode reactions with Butler-Volmer kinetics"
Computational Materials Science, 50 (2010) 118-124.
[doi:10.1016/j.commatsci.2010.07.015]

43. S. Tateyama, Y. Shibuta*, T. Suzuki
"Orientation relationship in fcc-bcc phase transformation kinetics of iron:
a molecular dynamics study"
ISIJ International, 50 (2010) 1211-1216.
[doi:10.2355/isijinternational.50.1211]

42. Y. Watanabe, Y. Shibuta*, T. Suzuki
"A molecular dynamics study of thermodynamic and kinetic properties
of solid-liquid interface for bcc iron"
ISIJ International, 50 (2010) 1158-1164.
[doi:10.2355/isijinternational.50.1158]

41. Y. Okajima, Y. Shibuta*, T. Tsuchiya, S. Yamaguchi, T. Suzuki
"Numerical simulation of switching behavior in Cu/Cu2S nanometer-scale switch"
Applied Physics Express, 3 (2010) 065202.
[doi:10.1143/APEX.3.065202]
(selected for the article in Virtual Journal of Nanoscale Science & Technology, Vol. 22, Issue 2.)

40. E.C. Neyts*, Y. Shibuta, A. Bogaerts
"Bond switching regimes in nickel and nickel-carbon nanoclusters"
Chemical Physics Letters, 488 (2010) 202-205.
[doi:10.1016/j.cplett.2010.02.024]

39. Y. Shibuta*, T. Suzuki
"Effect of wettability on phase transition in substrate-supported bcc-metal
nanoparticles: a molecular dynamics study"
Chemical Physics Letters, 486 (2010) 137-143.
[doi:10.1016/j.cplett.2009.12.082]

38. Y. Shibuta*, T. Suzuki
"Phase transition in substrate-supported molybdenum nanoparticles:
a molecular dynamics study"
Physical Chemistry Chemical Physics, 12 (2010) 731-739.
[doi:10.1039/b919869e]
(selected for the article in Virtual Journal of Nanoscale Science & Technology, Vol. 21, Issue 2.)

37. Y. Tatebayashi, M. Tange, Y. Shibuta, M. Ikeda, T. Suzuki*, I. Jimbo
"Numerical simulation of two-dimensional meniscus surface and its application
to estimation of wetting behavior between solid substrate and melt"
Tetsu-to-Hagane, 96 (2010) 138-140. [in Japanese]
[doi:10.2355/tetsutohagane.96.138]

36. J.A. Elliott*, Y. Shibuta, D.J. Wales
"Global minima of transition metal clusters described by Finnis-Sinclair potentials:
a comparison with semi-empirical molecular orbital theory"
Philosophical Magazine, 89 (2009) 3311-3332.
[doi:10.1080/14786430903270668]
(in special issue: 25 years of Finnis-Sinclair potentials and related issues)

35. Y. Shibuta*, Y. Watanabe, T. Suzuki
"Growth and melting of nanoparticles in liquid iron: a molecular dynamics study"
Chemical Physics Letters, 475 (2009) 264-268.
[doi:10.1016/j.cplett.2009.05.051]

34. Y. Shibuta*, J.A. Elliott
"A molecular dynamics study of the graphitization ability of transition metals for catalysis
of carbon nanotube growth via chemical vapor deposition"
Chemical Physics Letters, 472 (2009) 200-206.
[doi:10.1016/j.cplett.2009.03.010]

33. Y. Shibuta*, S. Takamoto, T. Suzuki
"Dependence of the grain boundary energy on the alloy composition in the bcc
iron-chromium alloy: a molecular dynamics study"
Computational Materials Science, 44 (2009) 1025-1029.
[doi:10.1016/j.commatsci.2008.07.013]

32. J.A. Elliott*, M. Hamm, Y. Shibuta
"A multiscale approach for modeling the early stage growth of single and multiwall carbon
nanotubes produced by a catalytic chemical vapor deposition process"
The Journal of Chemical Physics, 130 (2009) 034704.
[doi:10.1063/1.3058595]
(selected for the article in Virtual Journal of Nanoscale Science & Technology, Vol. 19, Issue 5)

31. J.A. Elliott*, Y. Shibuta
"Energetic stability of molybdenum nanoclusters studied with basin-hopping Monte Carlo
and semi-empirical quantum methods"
Journal of Computational and Theoretical Nanoscience, 6 (2009) 1443-1451.
[doi:10.1166/jctn.2009.1191]

30. Y. Shibuta*
"Numerical approach to the phase transition of iron and related properties
at the interface by molecular simulation"
Materia Japan, Vol.48 No.2 (2009) 61-66. [in Japanese]
[doi:10.2320/materia.48.61]

29. Y. Okajima*, Y. Shibuta, S. Yamaguchi, T. Suzuki
"Numerical simulation of silver pillar growth and switching behavior
in Ag/Ag2S nanometer-scale switch"
Journal of the Japan Institute of Metals, 73 (2009) 589-594. [in Japanese]
[doi:10.2320/jinstmet.73.589]

28. Y. Okajima*, Y. Shibuta, T. Suzuki
"Phase-field simulation of dendrite growth during electrodeposition"
Journal of the Japan Institute of Metals, 73 (2009) 601-607. [in Japanese]
[doi:10.2320/jinstmet.73.601]

27. Y. Tatebayashi, M. Ikeda, Y. Shibuta, T. Suzuki*
"Dendrite Growth of Silicon along the Undercooled Melt Surface of Si-45mass%Ni Alloy"
Tetsu-to-Hagane, 95 (2009), 22-25. [in Japanese]
[doi:10.2355/tetsutohagane.95.22]

26. Y. Shibuta*, T. Suzuki
"A molecular dynamics study of the phase transition in bcc metal nanoparticles"
The Journal of Chemical Physics, 129 (2008) 144102.
[doi:10.1063/1.2991435]
(selected for the article in Virtual Journal of Nanoscale Science & Technology, Vol. 18, Issue 16)

25. Y. Shibuta*, S. Takamoto, T. Suzuki
"A molecular dynamics study of the energy and structure
of the symmetric tilt boundary of iron"
ISIJ International, 48 (2008) 1582-1591.
[doi:10.2355/isijinternational.48.1582]

24. J.A. Elliott*, Y. Shibuta
"A semi-empirical molecular orbital study of freestanding and
fullerene-encapsulated Mo nanocluster"
Molecular Simulation, 34 (2008) 891-903.
[doi:10.1080/08927020802258724]

23. S. Tateyama, Y. Shibuta*, T. Suzuki
"A molecular dynamics study of fcc-bcc phase transformation kinetics of iron"
Scripta Materialia, 59 (2008) 971-974.
[doi:10.1016/j.scriptamat.2008.06.054]

22. S. Tateyama, Y. Shibuta, R. Yoshida*
"Direction control of chemical wave propagation in self-oscillation gel array"
The Journal of Physical Chemistry B, 112 (2008) 1777-1782.
[doi:10.1021/jp709882h]

21. T, Koyama, M. Ikeda, Y. Shibuta, T. Suzuki*
"Silicon crystal pulling from the melt of Si-45mass%Ni alloy"
Tetsu-to-Hagane, 94 (2008) 496-501. [in Japanese]
[doi:10.2355/tetsutohagane.94.496]

20. Y. Shibuta*, T. Suzuki
"Melting and nucleation of iron nanoparticles: A molecular dynamics study"
Chemical Physics Letters, 445 (2007) 265-270.
[doi:10.1016/j.cplett.2007.07.098]

19. Y. Shibuta*, Y. Okajima, T. Suzuki
"Phase-field modeling for electrodeposition processes"
Science and Technology of Advanced Materials, 8 (2007) 511-518.
[doi:10.1016/j.stam.2007.08.001]

18. A.C. Powell, IV*, Y. Shibuta, J.E. Guyer, C.A. Becker
"Modeling electrochemistry in metallurgical process"
JOM, vol. 59, no. 5 (2007) 35-43.
[doi:10.1007/s11837-007-0063-y]
[HTML-Enhanced Version in TMS website]

17. Y. Shibuta*, S. Maruyama
"A molecular dynamics study of the effect of a substrate on catalytic metal clusters
in nucleation process of single-walled carbon nanotubes"
Chemical Physics Letters, 437 (2007) 218-223.
[doi:10.1016/j.cplett.2007.02.019]

16. Y. Shibuta*, S. Maruyama
"Bond-order potential for transition metal carbide cluster for the growth simulation
of a single-walled carbon nanotube"
Computational Materials Science, 39 (2007) 842-848.
[doi:10.1016/j.commatsci.2006.10.007]

15. Y. Shibuta*, Y. Okajima, T. Suzuki
"A Phase-field simulation of bridge formation process in a nanometer-scale switch"
Scripta Materialia, 55 (2006) 1095-1098.
[doi:10.1016/j.scriptamat.2006.08.043]

14. Y. Shibuta*, J.A. Elliott
"A Molecular dynamics study of the carbon-catalyst interaction energy for multi-scale
modelling of single wall carbon nanotube growth"
Chemical Physics Letters, 427 (2006) 365-370.
[doi:10.1016/j.cplett.2006.06.014]

13. Y. Shibuta*, S. Maruyama
"Molecular Dynamics of Generation Process of Double-walled Carbon Nanotubes
from Peapods"
Heat Transfer - Asian Research, 35 (2006) 254-264.
[doi:10.1002/htj.20115]

12. Y. Shibuta, S. Maruyama*
"Molecular dynamics simulation of nucleation process of single-walled carbon nanotubes
from a metal cluster on a substrate"
Transactions of the Japan Society of Mechanical Engineerings B,
72-722 (2006) 2519-2523. [in Japanese]
[http://ci.nii.ac.jp/naid/110004837215/]

11.Y. Shibuta, S. Maruyama*
"The effect of catalytic metals of various elements in nucleation process
of single-walled carbon nanotubes"
Transactions of the Japan Society of Mechanical Engineerings B,
72-722 (2006) 2513-2518. [in Japanese]
[http://ci.nii.ac.jp/naid/110004837214/]

10. Y. Shibuta, S. Maruyama*
"Molecular dynamics of nucleation process of single-walled carbon nanotubes
in catalytic CVD method"
Transactions of the Japan Society of Mechanical Engineerings B,
72-722 (2006) 2505-2512. [in Japanese]
[http://ci.nii.ac.jp/naid/110004837213/]

9. Y. Shibuta, S. Maruyama*
"Molecular dynamics of generation process of double-walled carbon nanotubes
from peapods"
Transactions of the Japan Society of Mechanical Engineerings B,
71-708 (2005) 2117-2122. [in Japanese]
[http://ci.nii.ac.jp/naid/110005051644/]

8. Y. Shibuta, S. Maruyama*
"Molecular Dynamics of Nucleation Process of Single-walled Carbon Nanotubes"
Thermal Science and Engineering, 12 (2004) 79-80.

7. S. Maruyama*, Y. Murakami, Y. Shibuta, Y. Miyauchi and S. Chiashi,
"Generation of Single-Walled Carbon Nanotubes from Alcohol and Generation Mechanism
by Molecular Dynamics Simulation"
Journal of Nanoscience Nanotechnology, 4 (2004) 360-367.
[doi:10.1166/jnn.2004.067]

6. S. Maruyama*, Y. Shibuta
"Molecular dynamics simulation of formation process of single-walled carbon nanotubes"
TANSO�C213 (2004) 158-165. [in Japanese]
[http://ci.nii.ac.jp/naid/10013080341/]

5. Y. Shibuta, S. Maruyama*
"Molecular Dynamics simulation of Formation Process of Single-Walled Carbon Nanotubes
by CCVD method"
Chemical Physics Letters, 382 (2003) 381-386.
[doi:10.1016/j.cplett.2003.10.080]

4. Y. Shibuta, S. Maruyama*
"Molecular Dynamics in Formation Process of Single-Walled Carbon Nanotubes"
Heat Transfer-Asian Research, 32 (2003) 690-699.
[doi:10.1002/htj.10123]

3. S. Maruyama*, Y. Shibuta
"Molecular Dynamics in Formation Process of SWNTs"
Molecular Crystals and Liqiud Crystals, 387 (2002) 87-92.
[doi:10.1080/10587250215242]

2. Y. Shibuta, S. Maruyama*
"Molecular Dynamics Simulation of Generation Process of SWNTs"
Physica B, 323 (2002) 187-189.
[doi:10.1016/S0921-4526(02)00896-7]

1. Y. Shibuta, S. Maruyama*
"Molecular dynamics in formation process of single-walled carbon nanotubes"
Transactions of the Japan Society of Mechanical Engineerings B,
68-675 (2002) 3087-3092. [in Japanese]
[http://ci.nii.ac.jp/naid/110002387641/]