Computational Insights into Interactions between Ca Species and a-Fe2O3 （0 0 1）

CaC12 can be sprayed onto sinter surface, which can improve the low temperature reduction degradation index （RDI＋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 C1 element on equipment is very seriou...

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Published in:钢铁研究学报：英文版 2014, Vol.21 (4), p.413-418
Main Author: Yan-qin SUN Qing LU Xin-yu WAN Shu-hui ZHANG Jiong-ming ZHANG
Format: Article
Language:English
Subjects:
α-Fe2O3
低温还原
密度泛函理论
氯化钙
烧结矿
物种
相互作用
第一原理计算
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creator Yan-qin SUN Qing LU Xin-yu WAN Shu-hui ZHANG Jiong-ming ZHANG
description CaC12 can be sprayed onto sinter surface, which can improve the low temperature reduction degradation index （RDI＋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 C1 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 a-Fe2 03 （0 0 1） surface. This is crucial in demonstrating the role of the CaC12 on improving the low temperature reduction degrada tion index. It has been determined that C1 could greatly increase the adsorption of the vacuum layer for the Ca/Fe2 03 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.
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ispartof 钢铁研究学报：英文版, 2014, Vol.21 (4), p.413-418
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2210-3988
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subjects α-Fe2O3
低温还原
密度泛函理论
氯化钙
烧结矿
物种
相互作用
第一原理计算
title Computational Insights into Interactions between Ca Species and a-Fe2O3 （0 0 1）
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