| CaO-B2O3-SiO2-TiO2系保护渣配位结构的计算模拟 |
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| 引用本文： | 梁小平,陆东旭,王雨,吴建清.CaO-B2O3-SiO2-TiO2系保护渣配位结构的计算模拟[J].保鲜与加工,2015(5):135-141. |
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| 作者姓名： | 梁小平 陆东旭 王雨 吴建清 |
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| 作者单位： | 重庆大学 材料科学与工程学院，重庆 400044,重庆大学 材料科学与工程学院，重庆 400044,重庆大学 材料科学与工程学院，重庆 400044,重庆大学 材料科学与工程学院，重庆 400044 |
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| 摘 要： | 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。
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| 关 键 词： | 分子动力学 微观结构 保护渣 B2O3 TiO2 |
| 收稿时间： | 2/5/2015 12:00:00 AM |
Computational simulation on the coordination structure of CaO-B2O3-SiO2-TiO2 mold fluxes system |
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| LIANG Xiaoping,LU Dongxu,WANG Yu and WU Jianqing.Computational simulation on the coordination structure of CaO-B2O3-SiO2-TiO2 mold fluxes system[J].Storage & Process,2015(5):135-141. |
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| Authors: | LIANG Xiaoping LU Dongxu WANG Yu and WU Jianqing |
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| Institution: | College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P. R. China,College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P. R. China,College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P. R. China and College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P. R. China |
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| Abstract: | The coordination structure of the quaternary mold fluxes CaO-B2O3-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. |
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| Keywords: | molecular dynamics microstructure mold fluxes B2O3 TiO2 |
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