CaO-B_2O_3-SiO_2-TiO_2系保护渣配位结构的计算模拟

Computational simulation on the coordination structure of CaO-B_2O_3-SiO_2-TiO_2 mold fluxes system

针对新型无氟保护渣CaO-B2O3-SiO2-TiO2四元渣系,采用分子动力学模拟的方法,对该保护渣系的微观结构进行了模拟计算,分析了CaO-B2O3-SiO2-TiO2渣系的配位结构,并考察了TiO2含量对保护渣配位结构的影响规律。研究表明:该渣系中硼的配位结构只存在三配位的三角体和四配位的四面体,而Ti与O之间主要以六配位的八面体结构形式存在;随着TiO2含量的增加,保护渣微观结构中Si、B、Ti的配位形式将发生明显变化,分别向四配位结构、三配位结构及五配位结构转化。

The coordination structure of the quaternary mold fluxes CaO-B2 O3-SiO2-TiO2 is invested by means of molecular dynamics simulation,and then the regularity of the changes for the variety of TiO2 content is concluded.The results show that there are only three-coordinate triangular body and four-coordinated tetrahedron of boron,and it is mainly the form of six-coordinated octahedral between Ti and O in the slag.With the increasing of TiO2 content,microstructure ligands form of Si,B and Ti will change significantly,converting to the direction of four-coordinate structure,three-coordinate structure and five-coordinate structure respectively.