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Molecular Orbital Calculation of EPMA Spectrum of Oxygen Ion in Slag Used for Iron and Steel Making

Research Project

Project/Area Number 08650875
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Metal making engineering
Research InstitutionHimeji Institute of Technology

Principal Investigator

MORISHITA Masao  Himeji Inst., Tech., Fac., Eng., Associate Professor, 工学部, 講師 (60244696)

Co-Investigator(Kenkyū-buntansha) KOYAMA Koichiro  Himeji Inst., Tech., Fac., Eng., Professor, 工学部, 教授 (60047595)
Project Period (FY) 1996 – 1997
Project Status Completed (Fiscal Year 1997)
Budget Amount *help
¥1,200,000 (Direct Cost: ¥1,200,000)
Fiscal Year 1997: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 1996: ¥700,000 (Direct Cost: ¥700,000)
KeywordsSlag / SiOMICRON_2-Na_2OMICRON / Molecular orbital calculation / EPMA / OMICRON KAPPA_<alpha> spectrum / Si KAPPA_<beta> spectrum / content / density of state / 発光X線スペクトル / SiKβ線 / シミュレーション
Research Abstract

Anew method has been developed to simulate OMICRON KAPPA_<alpha> and Si KAPPA_<beta> spectra of SiOMICRON_2-Na_2OMICRON binary slags using the DV-X alphamolecular orbital calculation. The composition of the slag has been incorporated for the first time in the calculation of the OMICRON_<2p> and Si_<3p> partial densitiy of states (PDOS). The calculated OMICRON_<2p> and Si_<3p> PDOS dealing with the Na_2OMICRON content agreed well with the experimental OMICRON KAPPA_<alpha> and Si KAPPA_<beta> EPMA spectra of the 66.7mol%SiOMICRON_2-33.3mol%Na_2OMICRON 50mol%SiOMICRON_2-50mol%Na_2O and 42mol%SiOMICRON_2-58mol%Na_2OMICRON binary slags. The present method was found to provide a very useful means of clarifying the change in shape of the EPMA spectrum of the slag with the metal oxide content, and also of understanding the concept of basicity at the same time.

Report

(3 results)
  • 1997 Annual Research Report   Final Research Report Summary
  • 1996 Annual Research Report
  • Research Products

    (21 results)

All Other

All Publications (21 results)

  • [Publications] M.Morishita, K.Koyama, M.Morinaga and H.Adachi: "Theoretical Study of SiK_β X-ray Fluorescence Spectrum of SiO_2-Na_2O Binary Slag by DV-X α Molecular Orbital Calculation" Mater.Trans.JIM. 38. 724-730 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] 森下 政夫、香山 滉一郎、森永 正彦、足立 裕彦: "SiO_2-Na_2OスラグのEPMAスペクトルの測定とその結果の分子軌道法による解釈" 溶融塩および高温化学. 40. 222-237 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, M.Morinaga and H.Adachi: "A Study of Basicity of Molten Slag on the Basis of the DV-X α Molecular Orbital Calculation of EPMA Spectrum" Proc.of ICSTT98.Iron and Steel Soc. 2(印刷中). (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] 森下 政夫、香山 滉一郎、森永 正彦、足立 裕彦: "SiO_2-Na_2OスラグのEPMAスペクトルの測定とその結果の分子軌道法による解釈" 第27回溶融塩化学討論会講演要旨集. 27. 81-81 (1997)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, M.Morinaga and H.Adachi: "Advances in Quantum Chemistry" Academic Press.Sandiego, (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, A.Hatamoto, M.Morinaga and H.Adachi: "Electronic States of oxygen Ions of Molten Slags used for Iron and Steel Making" ISIJ.Int.36. 1259-1263 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, A.Hatamoto, M.Morinaga and H.Adachi: "A Study of Reactivities of Oxygen Ions of Molten Slags by Molecular orbital calculation" Proc.of 6th Japan-China Bilateral Conf.on Molten Salt Chem.and Tech.6. 99-102 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, M.Morinaga and H.Adachi: "Theoretical Study of SiKAPPA_<beta> X-ray Fluorescence Spectrum of SiOMICRON_2-Na_2OMICRON Binary Slag by DV-Xalpha Molecular Orbital Calculation" Mater.Trans.JIM. 38. 724-730 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, T.Kikko, M.Morinaga and H.Adachi: "Measurement of EPMA Spectrum of SiO_2-Na_2O Slag and Its Interpretation by Molecular Orbital Calculation" Molten Salt.40 No.3. 222-237 (1997)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, T.Kikko, M.Morinaga and H.Adachi: "A Study of Basicity of molten Slag on the Basis of the DV-XalphaMolecular orbital Calculation of EPMA Spectrum" Proc.of ICSTI'98, Iron and Steel SOC., Toronto. (in press). (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, A.Hatamoto, M.Morinaga and H.Adachi: Electronic States of oxygen Ions of Molten Slags used for Iron and Steel Making. Advances in Quantum Chemistry, Academic Press, Sandiego(in press), 30 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1997 Final Research Report Summary
  • [Publications] M.Morishita, K.Koyama, M.Morinaga and H.Adachi: "Theoretical Study of Si K_β X-ray Fluorescence Spectrum of SiO_2-Na_2O Binary Slag by DV-X α Molecular Orbital Calculation" Mater.Trans.JIM.38. 724-730 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] 森下政夫、香山滉一郎、森永正彦、足立裕彦: "SiO_2-Na_2OスラグのEPMAスペクトルの測定とその結果の分子軌道法による解釈" 溶融塩および高温化学. 40. 222-237 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Morishita, K.Koyama, M.Morinaga and H.Adachi: "A Study of Basicity of Molten Slag on the Basis of the DV-X α Molecular Orbital Calculation of EPMA Spectrum" Proc.of ICSTI'98 Iron and Steel Soc.2(印刷中). (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] 森下政夫、香山滉一郎、森永正彦、足立裕彦: "SiO_2-Na_2OスラグのEPMAスペクトルの測定とその結果の分子軌道法による解釈" 第27回溶融塩化学討論会講演要旨集. 27. 81-81 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Morishita, K.Koyama, M.Morinaga and H.Adachi: "Advances in Quantum Chemistry" Academic Press.Sandiego(印刷中), (1998)

    • Related Report
      1997 Annual Research Report
  • [Publications] M. Morishita, K. Koyama, M. Morinaga & H. Adachi: "Electronic States of Oxygen Ions of Molten Slag Used for Iron and Steel Making" ISIJ. International. 36. 1259-1263 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] M. Morishita, K. Koyama, M. Morinaga & H. Adachi: "A Study of Reactivities of Oxygen Ions of Molten Slags by Molecular Orbital Calculation" Proc. 6th Japan-China Bilateral Conf. on Molten Salt Chemistry and Technology. 6. 98-101 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] 森下政夫,香山滉一郎,森永正彦,足立裕彦: "製銑製鋼スラグ中の酸素イオンの存在形態と反応性" DV-Xα研究協会会報. 9, No.1. 59-62 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] M. Morishita, K. Koyama, M. Morinaga4& H. Adachi: "Electronic States of Oxygen Ions of Molten Slag Used for Iron and Steel Making" Abstracts of 1st Int. Workshop on DV-Xα Method with Special Emphasis on Inner Shell Phys. & Chem.1. 18-19 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] 森下政夫,香山滉一郎,森永正彦,足立裕彦: "分子軌道法による製鋼スラグの蛍光X線スペクトルのシミュレーション" 日本金属学会平成9年度春期大会講演概要. 120 (印刷中). (1997)

    • Related Report
      1996 Annual Research Report

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Published: 1996-04-01   Modified: 2016-04-21  

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