Influence of graphite crystalline orientation on the carbon dissolution reaction in liquid iron: A ReaxFF molecular dynamics simulation study

CH Jiang and JL Zhang and KJ Li and W Liang and ZS Bi, JOURNAL OF MOLECULAR LIQUIDS, 335, 115688 (2021).

DOI: 10.1016/j.molliq.2021.115688

Understanding the interaction of iron and carbon is of vital importance to guide the fundamental research in the fields of metallurgy and materials science. Reaxff molecular dynamics simulation method was used to study the carburizing reaction process between graphite and molten iron. It was found that the rise of temperature can promote the carburization reaction, and the graphite prism model needs to break through a potential energy barrier when the temperature rises to 2000 K, and then carbon atoms can diffuse into the molten iron more easily. Above 2000 K, the carbon saturation of the molten iron of the graphite prism model is significantly higher than that of the graphite basal model, which proves that different carbon materials and contact ways will have different effects on the carburizing results. And it also found that high temperature can promote the mass transfer. In addition, it is found that the carburizing reaction in the graphite basal model mainly occurred in the defect parts of the graphite sheet layer. There are no defects in the graphite prism model, but the carbon atoms can be stripped from the graphite structure in the form of single atoms, diatomic carbon chains and triatomic carbon chains. (C) 2021 Published by Elsevier B.V.

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