Computational Insights into Interactions between Ca Species and alpha -Fe sub(2)O sub(3)(0 0 1)

CaCl sub(2) can be sprayed onto sinter surface, which can improve the low temperature reduction degradation index (RDI sub(+3.15)) of sinter. This has been recognized; however, there are various opinions on the inhibition mechanism of it. At the same time, the corrosion of Cl element on equipment is...

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Bibliographic Details
Published in:Journal of iron and steel research, international international, 2014-04, Vol.21 (4), p.413-418
Main Authors: SUN, Yan-qin, LU, Qing, WAN, Xin-yu, ZHANG, Shu-hui, ZHANG, Jiong-ming
Format: Article
Language:English
Subjects:
Calcium
Degradation
Inhibition
Iron and steel industry
Reduction
Sinter
Steels
Surface chemistry
Online Access:Get full text
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Summary:CaCl sub(2) can be sprayed onto sinter surface, which can improve the low temperature reduction degradation index (RDI sub(+3.15)) of sinter. This has been recognized; however, there are various opinions on the inhibition mechanism of it. At the same time, the corrosion of Cl element on equipment is very serious. First-principle calculations based on density functional theory were performed to investigate the binding mechanisms of calcium species on a alpha -Fe sub(2)O sub(3)(0 0 1) surface. This is crucial in demonstrating the role of the CaCl sub(2) on improving the low temperature reduction degradation index. It has been determined that Cl could greatly increase the adsorption of the vacuum layer for the Ca/Fe sub(2)O sub(3) system and the relaxation produced by adsorption made bond length decrease, bond energies increase and-structure compact. Those are the main reasons that inhibiting the reduction disintegration of sinter.
ISSN:1006-706X