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Observation and Simulation of atomic motion in the Eath internal materials

Research Project

Project/Area Number 09640570
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Petrology/Mineralogy/Science of ore deposit
Research InstitutionOsaka University

Principal Investigator

YOSHIASA Akira  Graguate School of Science, Osaka University Associate professor, 大学院・理学研究科, 助教授 (00191536)

Project Period (FY) 1997 – 1998
Project Status Completed (Fiscal Year 1998)
Budget Amount *help
¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 1998: ¥400,000 (Direct Cost: ¥400,000)
Fiscal Year 1997: ¥3,100,000 (Direct Cost: ¥3,100,000)
Keywordsthe Eath internal materials / diffraction method / EXAFS spectroscopy / thermal motion / ionic conduction / effective pair potential / phase transition / molecular dynamic simulation / 回析法 / 有効二体間ポランシャル / 非調和熱振動解析 / 下部マントルの導電機構 / ペロブスカイト型固溶体 / EXAFS / 固体イオニクス / 有効二体間ポテンシャル / 化学結合性 / イオン移動の活性化エネルギー
Research Abstract

The usefulness of Extended X-ray absorption fine structure (EXAFS) spectroscopy arid diffraction method in studying vibration dynamics has been discussed by this study. Our studies have explored the possibility that EXAFS and diffraction experiments provide an effective interatomic potential and an effective adiabatic one-particle potential with temperaturew-independent shape, respectively, from each Debye-Waller factor. EXAFS method has been utilized as a reliability test for the interatomic potentials in molecular dynamics simulation. Reliable representation of interatomic potential is important for better understanding the thermal properties of the Earth intrenal materials.
Precise crystal structure and thermal properties in many materials in the Earth's mantle such as majorite garnet, magnesia wustite, MgSiO3 perovskite, Mg2SiO4 spinel and stishovite heve been revealed by the EXAFS and diffraction method. In the potential parameter fitting, we have directly carried out the numerical integration of the EXAFS function and evaluated the anharmonic effective pair potential. The phonon energies have been estimated using the potential parameter by calculating the dynamical matrix. The Gruneisen parameter is also calculated from the obtained parameter values. The vibrational motion of pair of atoms depend on the lattice type and chemical bonding. Vibrational properties in materials is influenced not only by pressure but also by coordination number The effective pair potential is affected largely by the change in coordination number at a phase transition point.. High pressure phase with higher coordination number has broader effective pair potential than low pressure phase with lower coordination number. Ionic conduction mechanism in menerals has been discussed based on the effective pair potential and distribution of cation-anion distances. The strongly correlated displacement can be attributed to covalent bonds which interact locally.

Report

(3 results)
  • 1998 Annual Research Report   Final Research Report Summary
  • 1997 Annual Research Report
  • Research Products

    (40 results)

All Other

All Publications (40 results)

  • [Publications] A.Yoshiasa,et al.: "Pressure and temperature dependence of EXAFS Debye-Waller factors in diamond type and white-tin type germanium." J.Synchrotron.Rad.6. 43-49 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Nakatsuka,A.Yoshiasa,他: "Structure refinement of birefringent Cr-bearing majorite Mg_3(Mg_<0.34>Si_<0.34>Al_<0.18>Cr_<0.14>)_2Si_3O_<12>." American Mineralogist.(accepted).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Nakatsuka,A.Yoshiasa 他: "Cation distribution and crystal chemistry of Y_3Al_<5-x>Ga_xO_<12>(0≦x≦5)granet solid-solutions." Acta Cryst.(in press.).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Nakatsuka,A.Yoshiasa,他: "Structure refinement of birefringent Cr-bearing majorite Mg_3(Mg_<0.34>Si_<0.34>Al_<0.18>Cr_<0.14>)_2Si_3O_<12>." American Mineralogist.Vol.84,. 199-202 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa,et al.: "Effective pair potentials of NaCl-and CsCl-type KBr determined by X-ray absorption fine structure under pressure." Jpn.J.Appl.Phys.37. 728-729 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa,et al.: "The mean-square relative displacement and displacement correlation function in tetrahedrally and octahedrally coordinated A^NB^<8-N> crystals." Jpn.J.Appl.Phys.36. 781-784 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Inaba and A.Yoshiasa: "Low-temperature heat capacity of wurtzite-type Boron Nitride." Jpn.J.Appl.Phys.Vol36. 5644-5645 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa and H.Maeda: "Anharmonic effective pair potentials of β-and α-AgI determined by I K-edgeEXAFS." Solid State Ionics.(in press.).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] M.Ohkawa,A.Yoshiasa,他: "The structural study of Sr_4Fe_6O_<13> using a Weissenberg technique and synchrotron radiation,unusual ionic radii of five-coordinated Fe^<3+>ions." Z.Kristallogr.Vol.212. 848-854 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T.Nagai,A.Yoshiasa,他: "Pressure-induced structural modifications of metagermanates at room temperature : in-situ diffraction and EXAFS studies." “High pressure temperature research : properties of the earth and planetary materials",edited by M.H.Manghnani and T.Yagi,AGU.385-391 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] O.Kamishima,A.Yoshiasa,他: "Pair-potentials of Ge and CuBr determined by EXAFS." J.Phys.IV Vol.7,Collq.C2,. 255-256 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y.Yashiro,A.Yoshiasa,他: "EXAFS study on the anharmonic eff ective pair porential in ruile type,α-quartz type and vitreous GeO_2." J.Phys.IV,Vol.7,Collq.C2,. 1175-1176 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa,O.Kamishima,他: "Anharmonic effective pair potentials of KBr and CsBr determined by EXAFS." J.Phys.IV Vol.7,Collq.C2,. 1173-1174 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa,A.Nakatsuka,他: "EXAFS study on the short-range correlation of vibrational motion in the Y_3Fe_<5-x>Ga_xO_<12> garnet solid solution." Miner.Jour.Vol.19. 21-32 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa, K.Koto, H.Maeda and T.Ishii: "The mean-square relative displacement and dislacement correlation function in tetrahedrally and octahdrally coordinated A^NB^<S-N> crystals." Jpn.J.Appl.Phys.Vol.36. 781-784 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa, A.Nakatsuka and M.Ohkawa: "EXAFS study on the short-range correlation of vibrational motion in the Y_5Fe_<5-x>Ga_xO_<12> garnet solid solution." Miner.Jour.Vol.19. 21-32 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa, O.Kamishima, A.Nakatsuka.T.Ishii and H.Maeda.: "Anharmonic effective pair potentials of KBr and CsBr determined by EXAFS." J.Phys.IV.Vol.7, Collq.C2. 1173-1174 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] Y.Yashiro, A.Yoshiasa, O.Kamishima, T.Tsuchiya, T.Yamanaka, T.Ishii and Maeda: "EXAFS study on hte anharmonic effective pair potential in rutile type, alpha-quarts type and vitreous GeO_2." J.Phys.IV. Vol.7, Coolq.C2. 1175-1176 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] O.Kamishima, T.Ishii, A.Yoshiasa.H.Maeda and S.Kashino: "Pair-potentials of Ge and CuBr determined by EXAFS." J.Phys.IV.Vol.7, Coolq.C2. 255-256 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] T.Nagai, O.Ohtaka, A.Yoshiasa, T.Yamanaka and O.Shimomura.: "Pressure-induced structural modifications of metagermanates at room temperature : in-situ diffraction and EXAFS studies." "High pressure temperature research : properties of the earth and planetary materials", edited by M.H.Manghnani and T.Yagi, AGU.385-391 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] M.Ohkawa, S.Fujita, S.Takeno, A.Nakatsuka, A.Yoshiasa, M.Uchida and K.Ohsumi: "The structural study of Sr_4Fe_6 O_<13> using a Weissenberg technique and synchrotron radiation, unusual ionic radii of five-coordinated Fe^<3+>ions." Z.Kristallogr.Vol.212. 848-854 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Inaba and A.Yoshiasa: "Low-temperature heat capacity of wurtzite-type Boron Nitride." Jpn.J.Appl.Phys.Vol.36. 5644-5645 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa, T.Nagai, K.Murai, T.Yamanaka, O,Kamishima and O.Shimomura: "Effective pair potentials of NaCl-and CsCl-type KBr determined by X-ray absortion fine structure under pressure." Jpn.J.Appl.Phys.Vol.37. 728-729 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa, T.Nagai, O.Ohtaka, O.Kamishima and O.Shimomura: "Pressure and temperature dependence of EXAFS Debye-Waller factors in diamond type and white-tin type germanium." J.Synchrotron Rad.Vol.6. 43-49 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Nakatsuka, A.Yoshiasa, T.Yamanaka and E.Ito: "Structure refinement of birefringent Cr-bearing majorite Mg_3(Mg_<0.34>Si_<0.34>Al_<0.13>Cr_<0.14>)_2Si_3O_<12>." American Mineralogist. Vol.84. 199-202 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Nakatsuka, A.Yoshiasa and T.Yamanaka: "Cation distribution and crystal cheistry of Y_3Al_<5-x>Ga_xO_<12> (0*x*5) garnet solid-solutions." Acta Cryst.(in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Yoshiasa and H.Maeda: "Anharmonic effective pair potentials of beta-and alpha-AgI determined by I K-edgeEXAFS." Solid State Ionics. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A.Nakatsuka, A.Yoshiasa, T.Yamanaka, T.Katsura and E.Ito: "Symmetry change of majorite solid-solution in the system, Mg_3Al_2Si_3O_<12>-MgSiO_3." American Mineralogist.(accepted.).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1998 Final Research Report Summary
  • [Publications] A. Yoshida, et al.: "Pressure and temperature dependence of EXAFS Debye-Waller factors in diamond type and white-tin type germanium." J. Synchrotron Rad.6. 43-49 (1999)

    • Related Report
      1998 Annual Research Report
  • [Publications] A. Nakatsuka, A. Yoshiasa, 他: "Structure refinement of birefringent Cr-bearing majorite Mg_3(Mg_<0.34>Si_<0.34>Alo_<0.18>Cr_<0.14>)_2Si_3O_<12>." American Mineralogist,. accepted.

    • Related Report
      1998 Annual Research Report
  • [Publications] A. Nakatsuka, A. Yoshiasa 他: "Cation distribution and crystal chemistry of Y_3Al_<5-x>Ga_xO_<12> (0≦x≦5) garnet solid-solutions." Acta Cryst.in press.

    • Related Report
      1998 Annual Research Report
  • [Publications] 大川真紀雄、吉朝 朗: "ケイ酸塩鉱物や誘導構造をとる酸化物にみられる特異な5配位陽イオン席" 日本結晶学会誌. 印刷中.

    • Related Report
      1998 Annual Research Report
  • [Publications] A. Yoshiasa, et al.: "Effective pair potentials of NaCl- and CsCl-type KBr determined by X-ray absorption fine structure under pressure." Jpn. J. Appl. Phys.37. 728-729 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] A. Yoshiasa, et al.: "The mean -square relative displacement and displacement correlation function in tetrahedrally and octahedrally coordinated A^NB^<S-N> crystals." Jpn. J. Appl. Phys.36. 781-784 (1997)

    • Related Report
      1998 Annual Research Report
  • [Publications] A.Yoshiasa: "The mean-square relative displacement and displacement correlation function in tetrahedrally and octahedrally coordinated A^NB^<8-N> crystals." Jpn.J.Appl.Phys.Vol.36. 781-784 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] A.Yoshiasa: "EXAFS study on the short-range correlation of vibrational motion in the Y_3Fe_<5-x>Ga_xO_<12> garnet solid solution." Miner.Jour.Vol.19. 21-32 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] A.Inaba: "Low-temperature heat capacity of wurtzite-type Boron Nitride." Jpn.J.Appl.Phys.Vol.36. 5644-5645 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Ohkawa: "The structural study of Sr_4Fe_6O_<13> using a Weissenberg technique and synchrotron radiation,unusual ionic radii of five-coordinated Fe^<3+> ions." Z.Kristallogr.212. 848-854 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] T.Nagai: "Pressure-induced structural modifications of metagermanates at room temperature : in-situ diffraction and EXAFS studies." "High pressure temperature research : properties of the earth and planetary materials",edited by M.H.Manghnani and T.Yagi.AGU.(発表予定). (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] A.Yoshiasa: "Effective pair potentials of NaCl-and CsCl-type KBr determined by X-ray absorption fine structure under pressure." Jpn.J.Appl.Phys.Vol.37. 728-729 (1998)

    • Related Report
      1997 Annual Research Report

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Published: 1997-04-01   Modified: 2016-04-21  

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