• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to project page

2002 Fiscal Year Final Research Report Summary

Studies on the Origin of Superionicity by parallel Computing---Basic Research for New Materials with High Ionic Conductivity---

Research Project

Project/Area Number 12440085
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field 固体物性Ⅰ(光物性・半導体・誘電体)
Research InstitutionNIIGATA UNIVERSITY

Principal Investigator

KOBAYASHI Michisuke  NIIGATA UNIVERSITY Faculty of Science, Professor, 理学部, 教授 (20018881)

Co-Investigator(Kenkyū-buntansha) TSURUTA Kenji  Okayama University, Faculty of Engineering, Associate Professor, 工学部, 助教授 (00304329)
KUSAKABE Koichi  Graduate School of Science and Technology, Associate Professor, 大学院・自然科学研究科, 助教授 (10262164)
IYETOMI Hiroshi  Faculty of Science, Professor, 理学部, 教授 (20168090)
Project Period (FY) 2000 – 2002
Keywordslayered superionic conductor / p-d hybridization / origin of superionicity / Coulomb compound / nano-particle / tight-binding MD / diamond grain boundary / hydrogen diffusion in silicon
Research Abstract

【0!□】First the connection and the operation check of parallel computers system have been arranged with the help of Dr. H. Kikuchi (LSU, USA), Prof. A. Nakano (foreign collaborator, SCU, USA).
【1!□】 (1) The tight-band electronic band calculations and DV-Xα cluster method of β-Ag3SX (X=I, Br) have been carried out to study the p-d hybridization and the superionicity. (2) A computer simulation by a molecular dynamics method at constant volume has been performed to a model material which is composed of accumulating two different fluorite conductors : ・・・CaF_2-BaF_2-CaF_2-BaF_2・・・. It has been obtained that the diffusion coefficient and ionic conductivity of F ions in the layered fluorite conductors increases with decreasing periods.
【2!□】 (1) The sintering process for nano-particles of TiO_2 have been carried out by MD simulation. Internal structure and space-charge distribution have been studied in the nano-phase. (2) Dynamical properties of a binary Coulomb compound have been also investigated.
【3!□】 Using the tight binding molecular dynamics (TBMD) which has been developed by authors, the following things have been studied : (1) Structure of grain boundary in diamond crystal and its effect due to hydrogen addition. (2) The study of diffusion path of hydrogens in both Si and amorphous Si.
【4!□】 By performing the project, many important results have been obtained. Those resuts have been published on joumals and presented in conferences. Studies are further developing. Exciting progress in our project will be expected.

  • Research Products

    (54 results)

All Other

All Publications (54 results)

  • [Publications] M.Kobayashi, S.Ono, H.Iyetomi, T.Tomoyose: "p-d hybridization in superionic conductors"AIP Conference Proceedings. No.519. 735-737 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Iyetomi, P.Vashishta, R.K.Kalia: "Incipient phase separation in Ag/Ge/Se glasses : Clustering of Ag atoms"J. Non-Cryst. Solids. 262. 135-142 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Ogata, H.Iyetomi, K.Tsuruta, F.Shimojo, A.Nakano, R.K.Kalia, P.Vashishta: "Role of atomic charge-transfer on sintering of TiO2 nanoparticles : Variable-charge molecular dynamics"J. Appl. Phys.. 88. 6011-6015 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Iyetomi, T.Kaneko, M.Misawa: "Modification of the network structure in multicomponent oxide glasses by metal ions"Trans. MRS-J. 25. 1025-1028 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Tsuruta, H, Totsuji, C.Totsuji: "Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines"Mater. Res. Soc. Symp. Proc.. 581. 673-678 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Tsuruta, H, Totsuji, C.Totsuji: "Tight-binding molecular dynamics of ceramic nanocrystals using parallel PC cluster"Ceramic Transactions. 118. 33-39 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Ono, M.Kobayashi, H.Iyetomi, T.Tomoyose: "Difference of p-d hybridization in noble metal halides"Solid State Ionics. 139. 249-254 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nakamura, K.Ihata, Y.Yokoyama, K.Nomura, M.Kobayashi: "Particle Correlation in Superionic Conductors"Ionics. 7. 178-181 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Kohda, S.Ono, M.Kobayasbi, H.Iyetomi, S.Kashida: "p-d Hybridization and superionicity in silver ternary compounds"J. Phys. Soc. Jpn.. 70. 2689-2693 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Igarashi, N.Nakao, H.Iyetomi: "Chemical stability of binary Coulomb compounds"Contrib. Plasma Phys.. 41. 319-322 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Ogata, H.Iyetomi, K.Tsuruta, F.Shimojo, A.Nakano, P.Vashishta, R.K.Kalia, C.-K.Loong: "Initial stages of sintering of TiO2 nanoparticles : Variable-charge molecular dynamics"Mater. Res. Soc. Symp. Proc.. 653. B7.6.1-B7.6.6 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Tsuruta, H, Totsuji, C.Totsuji: "Parallel tight-binding simulations of nanophase ceramics : Atomic and electronic transport at grain boundaries"Materials Research Society Symposium Proceedings. 553. Z6.7.1-Z6.7.6 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Tsuruta, H, Totsuji, C.Toteuji: "Neck formation processes of nanocrystalline silicon carbide : A tight-binding molecular dynamics study"Philosophical Magazine Letters. 81. 357-366 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Tsuruta, H, Totsuji, C.Totsuji: "Parallel tight-binding molecular dynamics for high temperature neck formation processes of nanocrystalline silicon carbide"Materials Transactions JIM. Vol. 42, no.11. 2261-2265 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Ogawa, M.Kobayashi: "Cross Conductivities in Silver Chalcogenides"Solid State Ionics. 148. 211-217 (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Kobayashi, S.Ono, T.Kohda, H.Iyetomi, S.Kashida, T.Tomoyose: "p-d Hybridization in superionic conductors"Solid State Ionics. 154-155. 209-215 (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nomura, Y.Yokoyama, M.Kobayashi: "Particle Correlation in Superionic Conductors"Solid State Ionics. 154-155. 285-289 (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nomura, M.Kobayashi: "Molecular Dynamics Studies of Hetero-Structured Fluoride Superionic Conductors"Proceedings of the 26th Int. Conf. on Condensed Matter Theories. (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nomura, M.Kobayashi: "Molecular Dynamics Studies of Layered Fluoride Superionic Conductors"Proceedings of the 9th Euro Conf. on Ionics. (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Ono, H.Ogawa, M.Kobayashi, T.Tomoyose: "PHONON DISPERSION RELATION OF SILVER TERNARY COMPOUNDS"Proceedings of the 9th Asian Conf. on Solid State Ionics. (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Iyetomi, H.Higashi, Y.Nemoto, T.Goto: "Coulombic Insight into Charge Ordering in Yb_4As_3 and Sm_3Te_4"J. Phys. Soc. Jpn. Suppl.. 171. 306-308 (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Takumi Furubayashi, Chieko Totsuji, Kenji Tsuruta, Hiroo Totsuji: "Atomic Structure of Grain Boundaries in Diamond : A Tight-Binding Molecular Dynamics Study"Tiansactions of the Materials Research Society of Japan. 27. 305-308 (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] 鶴田健二: "原子論/電子論にもとづくナノ微粒子界面現象のシミュレーション"粉体工学会誌. 39. 692-702 (2002)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Yan Zhang, et al.: "The Cooperativity of Human Fetal and Adult Hemoglobins is Optimized : A Consideration Based on the Effectiveness of the Bohr Shift"Zoological Science. 20. 23-28 (2003)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Yokoyama, M.Kobayashi: "Nano-scaled Dynamics of Iodine-tetrahedron in $\aLpha$-AgI"Solid State Ionics. 159. 79-87 (2003)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Ogata, H.Iyetomi, K.Tsuruta, F.Shimojo, A.Nakano: "Sintering of TiO$_2$ Nanoparticles : Variable-Charge Molecular Dynamics on PC clusters"J. Mat. Res. Int.. (印刷中). (2003)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Igarashi, H.Iyetomi: "Phase characteristics and elastic properties of binary Coulomb compounds"J Phys. A. (印刷中). (2003)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] 松原武生, 東辻千枝子, 東辻浩夫, 家富洋, 鶴田健二(共訳): "チェイキン&ルベンスキー,現代の凝縮系物理学(上下)"吉岡書店. 731 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M. Kobayashi, S. Ono, et al.: "p-d hybridization in superionic conductors"AIP Conference Proceedings. No.519. 735-737 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H. Iyetomi, P. Vashishta, R. K. Kalia: "Incipient phase separation in Ag/Ge/Se glasses : Clustering of Ag atoms"J. Non-Cryst. Solids. vol. 262. 135-142 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S. Ogata, H. Iyetomi, et al.: "Role of atomic charge-transfer on sintering of TiO_2 nanoparticles : Variable-charge molecular dynamics"J. Appl. Phys.. vol 88, no. 10. 6011-6015 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H. Iyetomi, T. Kaneko, M. Misawa: "Modification of the network structure in multicomponent oxide glasses by metal ions"Trans. MRS-J. vol. 25, no. 4. 1025-1028 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Tsuruta, H. Totsuji, C. Totsuji: "Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines"Mater Res. Soc. Symp. Proc.. vol. 581. 673-678 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Tsuruta, H. Totsuji, C. Totsuji: "Tight-binding molecular dynamics of ceramic nanocrystals using parallel PC cluster"Ceramic Transactions. Vol.118. 33-39 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S. Ono, M. Kobayashi, H. Iyetomi, et al.: "Difference of p-d hybridization in noble metal halides"Solid State Ionics. 139 No.3-4. 249-254 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Nakamura, K. Ihata, Y. Yokoyama, et al.: "Particle Correlation in Superionic Conductors"Ionics. 7. 178-181 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T. Kohda, S. Ono, M. Kobayashi, et al.: "p-d Hybridization and superionicity in silver ternary compounds"J. Phys. Soc. Jpn.. 70. 2689-2693 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T. Igarashi, N. Nakao, and H. Iyetomi: "Chemical stability of binary Coulomb compounds"Contrib, Plasma Phys.. vol.41. 319-322 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S. Ogata, H. Iyetomi, K. Tsuruta, et al.: "Initial stages of sintering of TiO_2 nanoparticles : Variable-charge molecular dynamics"Mater. Res. Soc. Symp. Proc.. vol.653. B.7.6.1-B.7.6.6 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Tsuruta, H. Totsuji, C. Totsuji: "Parallel tight-binding simulations of nanophase ceramics : Atomic and electronic transport at grain boundaries"Materials Research Society Symposium Proceedings. vol.553. Z6.7.1-Z6.7.6 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Tsuruta, H. Totsuji, C. Totsuji: "Neck formation processes of nanocrystalline silicon carbide : A tight-binding molecular dynamics study"Philosophical Magazine Letters. vol.81 no.5. 357-366 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Tsuruta, H. Totsuji, C. Totsuji: "Parallel tight-binding molecular dynamics for high temperature neck formation processes of nanocrystalline silicon carbide"Materials Transactions JIM. vol.42 no.11. 2261-2265 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H. Ogawa and M. Kobayashi: "Cross Conductivities in Silver Chalcogenides"Solid State Ionics. 148. 211-217 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M. Kobayasbi, S. Ono, T. Kohda, et al.: "p-d Hybridization in superionic conductors"Solid State Ionics. 154-155. 209-215 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Nomura, Y. Yokoyama, and M. Kobayashi: "Particle Correlation in Superionic Conductors"Solid State Ionics. 154-155. 285-289 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Nomura, M. Kobayashi: "Molecular Dynamics Studies of Hetero-Structured Fluoride Superionic Conductors"Proceedings of the 26th Int. Conf, on Condensed Matter Theories (Luso, Portgul). Sep.1-6. (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K. Nomura, M. Kobayashi: "Molecular Dynamics Studies of Layered Fluoride Superionic Conductors"Proceedings of the 9th EuroConf. On Ionics (Rhodes, Greece). Sep.15-21. (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S. Ono, H. Ogawa, M. Kobayashi et al.: "PHONON DISPERSION RELATION OF SILVER TERNARY COMPOUNDS"Proceedings of the 9th Asian Conf. on Solid State Ionics (Langkawi, Malaysia). Dec.15-19. (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H. Iyetomi, H. Higashi, Y. Nemoto, et al.: "Coulombic Insight into Charge Ordering in Yb_4As_3 and Sm_3Te_4"J. Phys. Soc. Jpn.. Suppl. Vol.71. 306-308 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T. Furubayashi, C. Totsuji, K. Tsuruta, et al.: "Atomic Structure of Grain Boundaries in Diamond : A Tight-Binding Molecular Dynamics Study"Research Society of Japan, Transactions of the Materials. vol. 27, no.2. 305-308 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Yan Zhang, M. Miki, K. Sasagawa, et al.: "The Cooperativity of Human Fetal and Adult Hemoglobins is Optimized : A Consideration Based on the Effectiveness of the Bohr Shift"Zoological Science. 20. 23-28 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y. Yokoyama and M. Kobayashi: "Nano-scaled Dynamics of Iodine-tetrahedron in α-AgI"Solid State Ionics. 159. 79-87 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S. Ogata, H. Iyetomi, K. Tsuruta, et al.: "Sinteringof TiO_2 Nanoparticles : Variable-Charge Molecular Dynamics on PC clusters"J. Mat. Res. Int.. in press.

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T. Igarashi and H. Iyetomi: "Phase characteristics and elastic properties of binary Coulomb compounds"J. Phys. A. in press.

    • Description
      「研究成果報告書概要(欧文)」より

URL: 

Published: 2004-04-14  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi