AlF_3-CdF_2-PbF_2-LiF玻璃的X射线衍射和分子动力学研究  

X-ray Diffraction and Molecular Dynamics Study of AlF 3 CdF 2 PbF 2 LiF Glass

作　　者：蒋洋[1,2] 赵修建[1,2] 梁开明[1,2] 

机构地区：[1]清华大学材料科学与工程系 [2]武汉工业大学新材料研究所

出　　处：《功能材料》1998年第3期317-321,共5页Journal of Functional Materials

摘　　要：采用Ｘ射线衍射和分子动力学计算机结构模拟（ＭＤ）等手段，研究了ＡｌＦ３－ＣｄＦ２－ＰｂＦ２－ＬｉＦ玻璃的结构。研究表明，Ａｌ原子为６配位，Ｃｄ原子取６，７和８配位，Ｌｉ原子为４，５或６配位，Ｃｄ－Ｆ的平均键长为１．８１５。在ＭＤ计算的玻璃中存在着很少的桥Ｆ（Ｆｂ），大量的非桥Ｆ（Ｆｎｂ，＞６０％）并出现了较多的游离Ｆ（Ｆｆ，＞２０％），Ｆｆ不和Ａｌ原子成键。玻璃结构可以看作是由Ｃｄ２＋连接的孤立的［Ａｌ２Ｆ１１］等形式的多面体堆积而成，共角连接的Ａｌ－Ａｌ键长为３．４７～３．５４。对铝氟化物玻璃的结构进行了比较。The structure of 26CdF 2 31AlF 3 35PbF 2 8LiF (CLAP) glass has been studied by X ray diffraction and molecular dynamics simulation methods. The Al atoms are sixfold coordinated while the Cd atoms are six ,seven and eightfold coordinated by fluorines in the MD drived glass.The average Cd F bond length is 1.815.A few bridging fluorine(Fb),many non bridging fluorine(Fnb,>60%) and respectable free fluorine(Ff,>20%) are presented in the MD glass. Ff are not bonded with Al atoms.The glass structure consists of isolated two and four membered polyhedra sharing its corners. The corner sharing isolated Al xF y units are mainly linked by Cd 2+ and, somtimes, Li + and Pb 2+ ions. The corner sharing Al Al atom distance is about 3.47～3.54. The structure features of different fluoroaluminate glasses are discussed.

关 键 词：氟化物玻璃 玻璃结构 分子动力学 光纤材料 

分 类 号：TQ171.734[化学工程—玻璃工业]