Molecular Dynamics Simulation of Dilute Solutions of MeO and MeF2 in the CaO-CaF2 System.

• Belashchenko David K.

  Department of Physical Chemistry, Moscow Steel and Alloys Institute

• Ostrovski Oleg I.

  School of Materials Science and Engineering, University of New South Wales

• Utochkin Yuri I.

  Department of Electrometallurgy of Steel and Ferroalloys, Moscow Steel and Alloys Institute

抄録

Models of oxide–fluorides CaO–CaF₂ with additions of MeO and MeF₂ were constructed and investigated by molecular dynamics method at 1873 K. It was found out that the CaO–CaF₂ system is close to the ideal solution. Structure of oxide–fluorides is topologically dense, total coordination number for Ca²⁺ ions changes from 5.2 to 6.8. The Ca–Me–O–F system (Me=Mg, Fe, Sr and Ba) was simulated by replacement of a few Ca²⁺ ions by the same number of Me²⁺ ions. Activity coefficients of MeO and MeF₂ solutes in the CaO–CaF₂ system were calculated and discussed in terms of basicity (acidity) of the solution. Analysis of MeO and MeF₂ activity coefficients in the CaO–CaF₂ system showed that with respect to MeO oxides, the CaO–CaF₂ system could be considered as a basic solution for CaO mole fraction above 0.8–0.9. At lower CaO concentration the CaO–CaF₂ system behaves as an acidic solution. With respect to MeF₂ solutes, the CaO–CaF₂ system may be regarded as a basic solution at about all compositions except the vicinity of pure CaF₂.

収録刊行物

• ＩＳＩＪ　Ｉｎｔｅｒｎａｔｉｏｎａｌ

  ＩＳＩＪ　Ｉｎｔｅｒｎａｔｉｏｎａｌ 38 (7), 673-679, 1998

  一般社団法人 日本鉄鋼協会

キーワード

• slag
• oxide-fluorides
• silicates
• molecular dynamics
• pair potential
• repulsion
• interionic distance
• coordination number
• solute
• thermodynamic activity
• basicity

詳細情報

• CRID: 1390282681430864256
• NII論文ID: 10002460019
• NII書誌ID: AA10680712
• DOI: 10.2355/isijinternational.38.673
• COI: 1:CAS:528:DyaK1cXotFalu7c%3D
• ISSN: 13475460
• ISSN: 09151559
• Web Site: http://www.jstage.jst.go.jp/article/isijinternational1989/38/7/38_7_673/_pdf
• 本文言語コード: en
• データソース種別:
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