COMPUTATIONAL STUDY ON STRUCTURE OF NONCRYSTALLINE OXIDES 2 MEO. SIO2 (ME = MG, CA, SR, BA, FE)

被引：20
|
作者：
BELASHCHENKO, DK
GOPENGAUZ, IE
GRYTSENKO, AB
OSTROVSKIJ, OI
机构：
[1] Moscow Steel and Alloys Institute, Leninskij Prospekt 4, Moscow, 117936, USSR
来源：
ISIJ INTERNATIONAL | 1992年 / 32卷 / 09期
关键词：
OXIDES; STRUCTURE; SIMULATION; LIQUIDS; AMORPHOUS STATE;
D O I：
10.2355/isijinternational.32.990
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
Atomic models of the series of amorphous and liquid oxides 2MeO.SiO2 (Me = Mg, Ca, Sr, Ba, Fe) containing approximately 500 ions in the basic cube with periodic boundary conditions were built with the help of continuous static relaxation (CRS) and molecular dynamics (MD) methods. The structural and thermodynamic properties of oxides at T = 0 and 2 000 K depending on the Me2+ ion radius were analysed. We discovered the structural transformation of the oxide at Mg --> Ca transition in the series, which is caused by the Me2+ ion radius change. The polymerization constants of the polymer theory of slags were calculated. The MeO oxide activity is not equal to the ion fraction of the "free ions O2-".
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收藏
页码：990 / 997
页数：8
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