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

   2019    2018    2017    2016    2015    2014 - 2011    2010 - 2006    2005 - 2002

       
[Japanese version]   
last update, 17 Nov, 2018   
2019
124. K. Ueno, Y. Shibuta*
"Solute partition at solid-liquid interface of binary alloy
from molecular dynamics simulation"

Materialia, in Accepted Manuscript.
[10.1016/j.mtla.2018.11.011]

123. 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.
[10.1016/j.actamat.2018.10.039]

122. 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.
[10.1016/j.commatsci.2018.10.021]


2018
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]


2017
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]


2016
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]


2015
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]


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]


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/]


2005 - 2002
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"
TANSOC213 (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/]