EXAFS and Molecular Dynamics combined study of CaO ? FeO ? 2SiO2 glass. New insight into site significance in silicate glasses
EXAFS and Molecular Dynamics combined study of CaO ? FeO ? 2SiO2 glass. New insight into site significance in silicate glasses
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EXAFS 和分子动力学联合研究 CaO ?
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
G. Calas
中科院分区：
文献类型：
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作者：
S. Rossano;A. Ramos;J. Delaye;S. Creux;A. Filipponi;C. Brouder;G. Calas
通过EXAFS和分子动力学模拟的结合研究，对硅酸盐玻璃中Fe ~（2+）的局域环境提出了一个新的、连贯的观点。铁位于扭曲的网站，其几何形状不断变化，从四面体到三角双锥。铁多面体是顶点连接到硅酸盐网络，而边缘连接到彼此，与铁在玻璃中的随机分布相匹配。Fe 2+不具有网络形成元素的意义。它的局部结构是由液体中发生的动态交换过程的冻结引起的。
A new and coherent view of the local environment of Fe2+ in silicate glasses is derived from a combined study by EXAFS and Molecular Dynamics simulation. Iron is located in distorted sites, whose geometry varies continuously from a tetrahedron to a triangular bipyramid. Iron polyhedra are apex-connected to the silicate network, while edge-linked to each other, matching with a random distribution of iron in the glass. Fe2+ does not have the significance of a network-forming element. Its local structure results from the freezing of dynamical exchange processes occurring in the liquid.