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Publications


Some recent Materials Explorer publications:


  • A. Honda, K. Matsunaga and H. Matsubara
    Molecular Dynamics Simulation of an Intergranular Glass Phase in Alumina Based Ceramics
    J. Japan Inst. Metals, Vol. 64, No. 11(2000),pp. 1113-1119

  • A. Takeuchi, K. Yubuta, Y. Yokoyama, A. Makino, A. Inoue
    Noncrystalline atomic arrangements computationally created from crystalline compound by treating groups of atoms as hypothetical clusters
    Intermetallics, Volume 16, Issue 2, February 2008, Pages 283-292

  • A. Takeuchi, K. Yubuta, Y. Yokoyama, A.R. Yavari, A. Inoue
    Noncrystalline structure created through ensemble of clusters in metastable cubic Zr2Ni structure by their random rotations and subsequent annealing
    Intermetallics, Volume 16, Issue 6, June 2008, Pages 774-778

  • A. Takeuchi, Y. Yokoyama, H. Kato, K. Yubuta, A. Inoue
    Formation of Zr66.7Al11.1Ni22.2 noncrystalline alloys demonstrated by molecular dynamics simulations based on distorted plastic crystal model
    Intermetallics, Volume 16, Issue 6, June 2008, Pages 819-826

  • Alistair P. Rendell, Andrey Bliznyuk, Thomas Huber, Ross H. Nobes, Elena V. Akhmatskaya, Herbert A. Fruchtl, Paul W. -C. Kung, Victor Milman, Han Lung
    Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software
    Parallel Computing, Volume 26, Issues 7-8, July 2000, Pages 887-911

  • C.A.J. Fisher, M. Yoshiya, Y. Iwamoto, J. Ishii, M. Asanuma, K. Yabuta
    Oxide ion diffusion in perovskite-structured Ba1-xSrxCo1-yFeyO2.5: A molecular dynamics study
    Solid State Ionics, Volume 177, Issues 39-40, 15 January 2007, Pages 3425-3431

  • Ephraim Bulemela, Peter Tremaine, Shun-ichi Ikawa
    Volumetric behavior of water-methanol mixtures in the vicinity of the critical region
    Fluid Phase Equilibria, Volume 245, Issue 2, 10 August 2006, Pages 125-133

  • Fujii, K.; Soejima, Y.; Kyoshoin, Y.; Fukuda, S.; Kanzaki, R.; Umebayashi, Y.; Yamaguchi, T.; Ishiguro, S.-i.; Takamuku, T.
    Liquid Structure of Room-Temperature Ionic Liquid, 1-Ethyl-3-methylimidazolium Bis-(trifluoromethanesulfonyl) Imide
    J. Phys. Chem. B.; (Article); 2008; 112(14); 4329-4336. DOI: 10.1021/jp7105499

  • Fumio Tanaka, Somchai Keawwangchai, Rong Rujkorakarn, Noboru Mataga
    Study of photo-induced electron transfer in pyrene-(CH2)n-N,N’-dimethylaniline system by molecular dynamic simulation
    Chemical Physics, Volume 348, Issues 1-3, 2 June 2008, Pages 242-248

  • H. Suzuki, H. Matsubara, J. Kishino and T. Kondoh
    Simulation of Surface and Grain Boundary Properties of Alimina by Molecular Dynamics Method
    Journal of the Ceramic Society of Japan, 106[12], 1215-1222(1998)

  • H. Toriumi, M. Yoshida, M. Mikami, M. Takeuchi and A. Mochizuki
    Computer Simuration of an Antiferroelectric Liquid Crystalline Molecule: The Origin of Bent Structure Formation and the Molecular Packing Property of MHPOBC in Crystalline Phase
    J. Phys. Chem., Vol. 100, No. 37(1996)

  • H. Toriumi, M. Yoshida, N. Kamiya and M. Takeuchi
    Molecular Dynamics Simulation of an Antiferroelectric Liquid Crystalline Molecule MHPOBC: Conformational Transition in Smectic Phases
    Mol. Cryst. Liq. Cryst.,Vol.402, pp. 31/[267]-42/[278],(2003)

  • Hesske, H.; Gloe, K.
    Hydration Behavior of Alkyl Amines and Their Corresponding Protonated Forms. 1. Ammonia and Methylamine
    J. Phys. Chem. A.; (Article); 2007; 111(39); 9848-9853. DOI: 10.1021/jp073154a

  • Hideaki Matsubara
    Computer simulations for the design of microstructural developments in ceramics
    Computational Materials Science, Volume 14, Issues 1-4, February 1999, Pages 125-128

  • K. Matsunaga and H. Matsubara
    Molecular Orbital Calculations on Atomic Structures of Si-Based Covalent Amorphous Ceramics
    Mat. Res. Soc. Symp. Proc. Vol. 538(1999)Materials Research Society

  • K. Matsunaga, C. Fisher and H. Matsubara
    Tersoff Potential Parameters for Simulating Cubic Boron Carbonitrides
    Jpn. J. Appl. Phys. Vol. 39(2000), pp. L48-51

  • K. Matsunaga, S. Ii, C. Iwamoto, T. Yamamoto and Y. Ikuhara
    In situ observation of crack propagation in magnesium oxide ceramics
    Nanotechnology 15(2004)S376-S381

  • K. Matsunaga, Y. Iwamoto, C. A. J. Fisher and H. Matsubara
    Molecular Dynamics Study of Atomic Structures in Amorphous Si-C-N Ceramics
    Journal of the Ceramic Society of Japan, 107[11], 1025-1031(1999)

  • M. Nakamura, H. Fujioka, K. Ono, M. Takeuchi, T. Mitsui, M. Oshima
    Molecular dynamics simulation of III-V compound semiconductor growth with MBE
    Journal of Crystal Growth, Volume 209, Issues 2-3, February 2000, Pages 232-236

  • M. Takahashi, T. Maeda, K. Sakiyama, H. Takano, M. Itoh
    Molecular dynamic simulation on the cool-liquefaction of nano-cluster by quantum size effect
    Journal of Aerosol Science, Volume 31, Supplement 1, September 2000, Pages 915-916

  • M. Takeuchi, Y. Masuda and S. Muto
    Classical Molecular Dynamics Method As A Tool For Studying Phase Transformations; Proceedings of the International Conference on Solid-Solid Phase Transformations ‘99(JIMIC-3) Edited by M, Koiwa, K. Otsuka and T. Miyazaki
    The Japan Institute of Metals, 1999.

  • M.Yoshiya, et al.
    Pertubed Molocular Dynamics for Calculating Thermal Conductivity of Zirconia
    Molecular Simulation Vol30(13-15) P953-961

  • Okobira, T.; Miyoshi, K.; Uezu, K.; Sakurai, K.; Shinkai, S.
    Molecular Dynamics Studies of Side Chain Effect on the ?-1,3-D-Glucan Triple Helix in Aqueous Solution
    Biomacromolecules; (Article); 2008; 9(3); 783-788. DOI: 10.1021/bm700511d

  • R. Kojima, M. Susa
    Melting of thin ?Fe-C films having (100), (110) and (111) surfaces in terms of molecular dynamics simulation
    Science and Technology of Advanced Materials, Volume 5, Issues 5-6, September-November 2004, Pages 677-682

  • R. Kojima, M. Susa
    Second moment approximation of tight-binding potential for ?Fe applicable up to 1700 K
    Science and Technology of Advanced Materials, Volume 5, Issue 4, July 2004, Pages 497-502

  • R. Tarumi, A. Ogura, M. Shimojo, K. Takashima and Y. Higo
    Molecular Dynamics Simulation of Crystallization in an Amorphous Metal during Shear Deformation
    Jpn. J. Appl. Phys. Vol. 39(2000)pp. L611-L613

  • Ross H. Nobes, Alistair P. Rendell, Jarek Nieplocha
    Computational chemistry on Fujitsu vector-parallel processors: Hardware and programming environment
    Parallel Computing, Volume 26, Issues 7-8, July 2000, Pages 869-886

  • S. Ii, C. Iwamoto, K. Matsunaga, T. Yamamoto, Y. Ikuhara
    TEM in situ observation of fracture behavior in ceramic materials
    Applied Surface Science, Volume 241, Issues 1-2, 28 February 2005, Pages 68-74

  • S. Muto, M. Takeuchi, Y. Masuda and T. Tanabe
    Local Atom Displacements Around Crystal Lattice Defects Inducing Phase Transformations Studied by Molecular Dynamics Simulation; The Third Pacific Rim International Conference on Advanced Materials and Processing(PRICM3) Edited by M. A. Imam, R. DeNale, S. Hanada, Z. Zhong and D. N. Lee
    The Minerals, Metals & Materials Society, 1998

  • S. Muto, Y. Masuda and M. Takeuchi
    Molecular Dynamics Study on Local Atomic Displacements Associated with Point Defects and Displacive Phase Transformations
    Materials Transactions, JIM, Vol. 40, No. 6(1999), pp. 514 to 521

  • Satoshi Kojima, Chao Hu
    Plastic deformation by synchronized rotation of nanolayers under high stress in metals
    Materials Science and Engineering: A, In Press, Corrected Proof, Available online 6 January 2008

  • Shohei Arai, Manabu Togashi, Mariko Shiozawa, Yoshio Inoue, Minoru Sakurai
    Molecular dynamics simulation of the M intermediate of photoactive yellow protein in the crystalline state
    Chemical Physics Letters, Volume 414, Issues 1-3, 3 October 2005, Pages 230-233

  • Shuhei Fukuda, Munetaka Takeuchi, Kenta Fujii, Ryo Kanzaki, Toshiyuki Takamuku, Kazumi Chiba, Hideo Yamamoto, Yasuhiro Umebayashi, Shin-ichi Ishiguro
    Liquid structure of N-butyl-N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquid studied by large angle X-ray scattering and molecular dynamics simulations
    Journal of Molecular Liquids, In Press, Corrected Proof, Available online 21 March 2008

  • T. Kurobori, K.Inabe, S. Aoshima, T. Itoh, M. Takeuchi and E. Radzhabov
    Time-resolved study and molecular dynamics simulation of defect centers in BaFX(X=Cl, Br) crystals
    Journal of Luminescence 87-89(2000)558-560

  • T. Kurobori, M. Liu, H. Tsunekawa, Y. Hirose and M. Takeuchi
    Molecular Dynamics Simulation of the Pressure-Induced Phase Transition In BaFCl
    Radiation Effects & Defects in Solids, 2002, Vol. 157, pp. 799-803

  • T. Kurobori, M. Yoshiura, Min Liu and Y. Hirose
    Vacancy Migration Properties of BaFCl Obtained by Molecular Dynamics Simulation
    Jpn. J. Appl. Phys. Vol. 38(1999)pp. L948-L950

  • T. Kurobori, S. Kozake, T. Kawamoto and Y. Hirose
    Thermal Properties of BaFCl Crystals Simulated by Molecular Dynamics
    Jpn. J. Appl. Phys. Vol. 39(2000)pp. L537-L540, Part2, No. 6A(1 June 2000)

  • T. Kurobori, Y. Hirose and M. Takeuchi
    Thermal Expansion Coeffcient of BaFX (X=Cl, Br) by Molecular Dynamics Simulation
    Rapid Research Notes: 00-017(2000)

  • Takeo Oku, Masaki Kuno, Hidehiko Kitahara, Ichihito Narita
    Formation, atomic structures and properties of boron nitride and carbon nanocage fullerene materials
    International Journal of Inorganic Materials, Volume 3, Issue 7, November 2001, Pages 597-612

  • W. C. Lie, A. S. Acosta, H. Fujioka, T. Mano, T. Mitsui, M. Takeuchi, M. Oshima
    Theoretical study of embedded InAs quantum dots in GaAs
    Journal of Crystal Growth, Volume 229, Issues 1-4, July 2001, Pages 615-618

  • W.H. Qi, B.Y. Huang, M.P. Wang, F.X. Liu, Z.M. Yin
    Freezing of silver cluster and nanowire: A comparison study by molecular dynamics simulation
    Computational Materials Science, Volume 42, Issue 3, May 2008, Pages 517-524

  • Xue-jun ZHENG, Bo YANG, Zhe ZHU, Bo WU, Yu-liang MAO
    Kinetic Monte Carlo simulation of growth of BaTiO3 thin film via pulsed laser deposition
    Transactions of Nonferrous Metals Society of China, Volume 17, Issue 6, December 2007, Pages 1441-1446

  • Y. Kameda, M. Imano, M. Takeuchi, S. Suzuki, T. Usuki, O. Uemura
    Neutron diffraction and MD studies of LiBr hydrated melts
    Journal of Non-Crystalline Solids, Volumes 293-295, November 2001, Pages 600-606

  • Yoshikazu Suzuki, Tatsuki Ohji
    Anisotropic thermal expansion of calcium dialuminate (CaAl4O7) simulated by molecular dynamics
    Ceramics International, Volume 30, Issue 1, 2004, Pages 57-61

  • Yunmin Yang, Hiroaki Abe, Naoto Sekimura
    Behavior of Frank-loops under stress environment
    Physics Letters A, Volume 315, Issues 3-4, 25 August 2003, Pages 293-300

  • Yutaka Maniwa, Kazuyuki Matsuda, Haruka Kyakuno, Syunsuke Ogasawara, Toshihide Hibi, Hiroaki Kadowaki, Shinzo Suzuki, Yohji Achiba and Hiromichi Kataura
    Water-filled single-wall carbon nanotubes as molecular nanovalves
    Nature Materials, Volume 6, Issue 2, February 2007, Pages 135-141

  • Zhi-qiang Li, K. Ohno, Y. Kawazoe, M. Mikami, Y. Masuda
    Energetics and structures of small benzene clusters
    Z.-q. Li et al./Computational Materials Science 4(1995)241-248