Study of Ionic Configuration and Reactivity of Slag Used for Iron and Steel Making by Measurement of EPMA Spectrum and Its Molecular orbital Calculation

EPMA谱测定及其分子轨道计算研究钢铁用渣的离子构型和反应性

• 批准号: 10650736
• 负责人: MORISHITA Masao
• 金额: $ 2.24万
• 依托单位: Himeji Institute of Technology
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 1998
• 资助国家: 日本
• 起止时间: 1998 至 2000
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-10650736/
• 关键词: slag; SiO_2-CaO; molecular orbital calculation; Si K_β specrum; O K_α spectrum; content; density of states; basicity; スラグ; EPMA; OK_αX線発光スペクトル; SiK_βスペクトル

Si K_β and O K_α X-ray emission spectra of SiO_2-CaO binary slags simulated by theDV-Xα molecular orbital calculation were compared with ones measured by EPMA.The composition of the slag has been incorporated in the calculation of the Si_<3p> and O_<2p> partial density of states (PDOS). The calculated Si_<3p> and O_<2p> PDOS as a function of the CaO content agreed well with the measured Si K_β and O K_α X-ray emission spectra of the glassy state 62.4mol%SiO_2-37.6mol%CaO and 43.3mol%SiO_2-56.7mol%CaO binary slags. The present method was found to provide a useful means of clarifying the change in ionic configuration of the slag with metal oxide content, and also of understanding the concept of basicity.

用DV-X α分子轨道计算方法计算了SiO_2-CaO二元渣系的Si K_β和O K_α X射线发射谱，并与电子探针（EPMA）测量的结果进行了比较，在计算Si_2-CaO二元渣系的Si K_β和O K_<3p>α<2p>偏态密度（PDOS）时考虑了渣系的成分。计算得到的<3p>Si_2和O_<2p>PDOS随CaO含量的变化关系与测定的62.4mol%SiO_2-37.6mol%CaO和43.3mol%SiO_2-56.7mol%CaO二元渣系玻璃态的SiK_β和OK_α X射线发射谱符合得很好。本方法被发现提供了一个有用的手段，澄清的离子配置的变化与金属氧化物含量的渣，也理解的概念的碱度。

项目成果

M.Morishita,K.Koyama,T.Kikko,M.Morinaga and H.Adachi: "A Method of Incorporating the Composition into the Calculation of the O K_α X-ray Emission Spectram of the Glassy State SiO_2-Na_2O Binary Slag with the DV-XαMolecular Orbital Calculation"Advances in

M. Morishita、K. Koyama、T. Kikko、M. Morinaga 和 H. Adachi：“一种将成分纳入计算玻璃态 SiO_2-Na_2O 二元炉渣 O K_α X 射线发射光谱的方法” DV-Xα分子轨道计算“进展”

M.Morishita,K.Koyama and T.Kikko: "A Model of Ionic Configuration of the SiO_2-CaO Binary Glass from Measurement of the O K_α X-ray Emission Spectrum and Its Molecular Orbital Calculation"Abstract of MRS Fall Meeting. 601-601 (2000)

M.Morishita、K.Koyama 和 T.Kikko：“通过测量 O K_α X 射线发射光谱及其分子轨道计算得出的 SiO_2-CaO 二元玻璃的离子构型模型”MRS 秋季会议摘要 601-。 601（2000）

M.Morishita,K.Koyama and T.Kikko: "A Method of Incorporating the Composition into the Calculation of the Si K_β X-ray Emission Spectram of the Glassy State SiO_2-CaO Binary Slag with the DV-Xα Molecular Orbital Calculation"Materials Research Society Sympo

M.Morishita,K.Koyama和T.Kikko：“一种将成分纳入DV-Xα分子轨道计算玻璃态SiO_2-CaO二元渣Si K_β X射线发射光谱计算的方法”材料研究会研讨会

M.Morishita,K.Koyama,T.Kikko,M.Morinaga and H.Adachi: "A Method of Incorporating the Composition into the Calculation of the O K_α X-ray Emission Spectram of the Glassy State SiO_2-Na_2O Binary Slag with the DV-Xα Molecular Orbital Calculation"Advances in

M. Morishita、K. Koyama、T. Kikko、M. Morinaga 和 H. Adachi：“一种将成分纳入计算玻璃态 SiO_2-Na_2O 二元炉渣 O K_α X 射线发射光谱的方法” DV-Xα分子轨道计算“进展”

森下政夫、香山滉一郎、亀甲忠義: "SiO_2-CaOスラグのOK_αX線発光スペクトルの分子軌道計算にCaO濃度を取り入れる方法"第31回溶融塩化学討論会講演要旨集. 31. 59-60 (1999)

森下正雄，加山浩一郎，吉光忠义：“将CaO浓度纳入SiO_2-CaO渣OK_α X射线发射光谱的分子轨道计算中的方法”第31届熔盐化学研讨会摘要31. 59-60 (1999)。