Molecular Dynamics Simulation Of Electroslags

The product of ESR is well positioned to meet our demand for high quality steel in High-end manufacturing industry in terms of its technical and economic advantages. In the ESR process, the components have a significant impact under different conditions as for the metallurgical quality and economic indicators.For the ESR slags, traditional research methods is from the slag component to the physical and chemical properties, often overlooked the important intermediate links, the slag microstructure, resulting in the misunderstanding for mechanism relationship with component. In addition, the ESR process offers a high temperature environment such that ionic structure was characterized in the actual production, it is still a hard problem that what influence it will produce in the complex environment of the ESR for the type of structure and physicochemical properties. Therefore, there is need for further study of various factors on the variation of the microscopic structure of ESR to help better designed to meet the ESR slag-based actual production practices in order to optimize ESR technology, improve product quality.Molecular dynamics simulation is based on classical mechanics, which has matured in biology, chemistry and other disciplines according to simulation result as for the microstructure, but this methods is still in the development in the field of metallurgy. Since the component of the ESR slags can directly reflect the actual production structure.The paper discussed slags in different conditions microscopic structure and transport properties considering composition changes, the electric field, the temperature in actual production. In addition, the simulation results are compared to different conductivity and viscosity data in order to discuss the relationship between the microscopic information and macroscopic properties. The following is the conclusion of the study:?1? ESR slags under high temperature can still perform the short-range order within the range of about 8?. ESR slags is stable in short-range even if the slag composition is changed, the same particle bond lengths remain basically unchanged;?2? In CaF₂-CaO-Al₂O₃ slag system, the electric field has a depolymerization effect on the Al-O structure, the effect can be explained to the mechanism of a DC electric field can lead to reduced metallurgical slag viscosity, melting temperature. The presence of an electric field enhanced interaction between the Al-F;?3? In CaF₂-Al₂O₃-TiO₂ slag system, Al-O, Ti-O structure plays a role in skeleton; and the system formed a Ti-centered [Ti-O-F] structural units;and the Al-F, Al-O coordination structure will not change with TiO₂ content;?4? In CaF₂-Al₂O₃-CaO-MgO slag system, Mg in the electric field environment is more inclined to be combined with O; with the MgO content from 5% to 20%, the slag will have more backbone units, so it will increase the viscosity, which is consistent with the experimental measurement;?5? The diffusion capacity of F is far stronger than other particles in ESR slags, and ofter that is Ca, Then Al, Ti, Mg, O, for the same slag system, the higher the temperature, F diffusion capacity slag stronger.?6? The paper proposed feature parameters ? = ? 2, which used to characterize the strength of the charged particles' s transport capability, the parameters can be calculated based on the simulation, It could reflect qualitative electrical conductivity, the results show that the conductivity characteristic parameters ? and studied remelting slag system is positively correlated;?7? The paper proposed characteristic parameter? = ? ? , which used to predict the viscosity, the characteristic parameters should be inversely proportional to the slag viscosity. It was confirmed that the characteristic parameter ? and the viscosity of the slag system was a significant negative correlation through experiments, this paper provides a new judgment to forecast the slag viscosity.