Molecular dynamics simulation of binary CaO-FeO, MgO-SiO2, FeO-SiO2, CaO-SiO2 and ternary CaO-FeO-SiO2 systems

被引：19
作者：
Belashchenko, DK
Ostrovski, OI [1 ]
Skvortsov, LV
机构：
[1] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia
[2] Moscow Steel & Alloys Inst, Dept Phys Chem, Moscow 117936, Russia
来源：
THERMOCHIMICA ACTA | 2001年 / 372卷 / 1-2期
关键词：
molecular dynamics; simulation; oxides; tonic bonds; Born-Mayer potential; dipole-dipole interaction; thermodynamic properties;
D O I：
10.1016/S0040-6031(01)00451-8
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Molecular dynamics models of binary CaO-FeO, MgO-SiO2, FeO-SiO2, CaO-SiO2 and ternary CaO-FeO-SiO2 systems were constructed at 1873 K using the Born-Mayer pair potentials. The potentials included the effective dipole-dipole interactions for Ca-Fe, Mg-Si, Fe-Si and Ca-Si pairs. Parameters of the dipole-dipole interactions were found by adjusting calculated Gibbs free energies of formation of binary CaO-FeO, FeO-SiO2, MgO-SiO2 and CaO-SiO2 systems to experimental data. The thermodynamic properties of CaO-FeO-SiO2 solutions were studied by converting several iron ions into calcium ions. The Gibbs free energy increments and ratios of activity coefficients gamma (CaO)/gamma (FeO) in the ternary system were calculated. Published by Elsevier Science B.V.
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页码：153 / 163
页数：11
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