铝硅酸钙熔体中氧原子的配位性质及动力学  

COORDINATION AND DYNAMICS OF OXYGEN IN CALCIUM ALUMINOSILICATE MELTS

作　　者：徐利莹[1] 王秀丽[1] 吴永全[1] 蒋国昌[1] 

机构地区：[1]上海大学上海市钢铁冶金重点实验室,上海200072

出　　处：《硅酸盐学报》2006年第9期1117-1123,共7页Journal of The Chinese Ceramic Society

基　　金：国家自然科学基金重点基金(50334040);国家自然科学青年基金(50504010);上海市科委自然科学基金(04ZR14054);上海市教委青年发展基金(04AC97)资助项目

摘　　要：采用分子动力学模拟研究了xAl2O3·(1-x)(CaO·SiO2)系熔体中氧原子的配位及其动力学性质。实验发现:以Al为中心的次近邻的配位数总和大约为8,说明存在大量的三配位氧(triclusteroxygen,Ot)。在对平衡构像的分析过程中发现主要存在2种形式的三配位氧:Ot(Al,Al,Si)和Ot(Al,Al,Al),但没有发现Ot(Al,Si,Si)和Ot(Si,Si,Si)。另外,对存在的三配位氧的进一步分析表明这2种三配位氧还存在共棱和不共棱的精细结构。共棱现象只发生在AlO4四面体之间;而SiO4四面体之间,或者SiO4四面体和AlO4四面体之间不存在共棱现象。在此基础上,还对氧的均方位移及速度自相关函数等动力学性质进行了分析,发现三配位氧的增加明显降低氧原子的活动能力。The coordination and dynamics of oxygen in xAl2O3·（1-x）（CaO·SiO2） melts were studied with molecular dynamics simulation. It was found that the total number of the next nearest neighbors （NNNs） around Al atoms is around 8, which reveals the existence of tricluster oxygen coordinated with three network formers. The equilibrated configurations were analyzed and large amounts of Ot（Al, Al, Si） and Ot（Al, Al, Al） atoms were found, but there was no Or（Al, Si, Si） or Ot（Si, Si, Si）. Additionally, the refined structures of edge- and point-sharing tricluster oxygen were found. Moreover, the edge-sharing structure can only exist between AlO4 tetrahedra, and between SiO4 and SiO4 or between SiO4 and AlO4, only point-sharing structures can be found. Finally, the mean square displacement and velocity autocorrelation function of oxygen were analyzed; the result shows that the tricluster oxygen can decreases the total dynamics of oxygen.

关 键 词：铝硅酸钙熔体 三配位氧 分子动力学 

分 类 号：O645[理学—物理化学] TF01[理学—化学]