A containerless study of short-range order in high-temperature Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide systems
A containerless study of short-range order in high-temperature Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide systems
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DOI：
10.1016/j.molstruc.2012.03.056
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发表时间：
2012-07-18
影响因子：
3.8
通讯作者：
Xenidis, A.
中科院分区：
文献类型：
--
作者：
Antipas, G. S. E.;Temleitner, L.;Xenidis, A.
用高能X射线衍射法和随后的逆蒙特卡罗模拟研究了Fe-Si-Al-Ca-Mg-Cr-Cu-Ni复合氧化物体系在液态(1500℃)空气动力悬浮过程中的短程有序性。对得到的超晶胞的结构分析表明，存在由由AlO4单元终止的SiO4四面体链组成的唾液酸网络。在唾液酸腔内修饰铁和镁原子的网络提供了必要的电荷中性。Ca原子在很大程度上是非配位的，而Cr虽然没有承担网络形成的作用，但保持了4倍的配位，有效地减少了熔体中桥联O原子的数量。由于铜和镍的浓度较低，因此不包括在分析范围内。推导了具有短程配位特性的最可能原子团簇的立体化学。(C)2012爱思唯尔B.V.保留所有权利。
The short-range order of a composite Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide system in the liquid state (1500 degrees C) during aerodynamic levitation was studied by high-energy X-ray diffraction and subsequent Reverse Monte Carlo simulations. Structural analysis of the resulting supercells revealed the presence a sialate network consisting of SiO4 tetrahedra chains terminated by AlO4 units. Network modifying Fe and Mg atoms within the sialate cavities provided the necessary charge neutrality. Ca atoms were largely uncoordinated, while Cr, although not assuming a network forming role, maintained a 4-fold coordination, effectively reducing the amount of bridging 0 atoms in the melt. Due to their low concentration, the Cu and Ni species were not included in the analysis. The stereochemistry of the most probable atomic cluster, characteristic of short-range coordination, was derived. (C) 2012 Elsevier B.V. All rights reserved.