Molecular dynamics investigations on the effect of Na2O on the structure and properties of blast furnace slag under different basicity conditions

CH Jiang and HX Zhang and ZX Xiong and S Chen and KJ Li and JL Zhang and W Liang and MM Sun and ZM Wang and L Wang, JOURNAL OF MOLECULAR LIQUIDS, 299, 112195 (2020).

DOI: 10.1016/j.molliq.2019.112195

The effect of Na2O on the structure and properties of SiO2-Al2O3-CaO- MgO-Na2O slag system was studied by molecular dynamics simulation. The local structure order was studied and the microstructure bond length in the blast furnace slag was summarized. It was found that Na2O has the ability to promote the coordination number of Si-O pair and Al-O pair. And through the analysis of the structural unit, it was found that Na2O leads to a decrease in the degree of structure complexity of the slag system by promoting the transition of BO to TO, NBO and FO. And Na2O could also promote the conversation of 4-coordinated Al to 5-coordinated Al. Then, after analyzing the transport properties of the system, it is found that the self-diffusion coefficient of each atom has the following relationship: Na > Mg > Ca > Al > O > Si. And the increase of Na2O content leads to an increase in the total self-diffusion coefficient of the slag system, resulting in a decrease in viscosity of the blast furnace slag system. Therefore, to some extent, Na2O can adjust the viscosity of the blast furnace slag. (C) 2019 Elsevier B.V. All rights reserved.

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