Structure of 50Na2O.xAl2O3.(50-x)P2O5 and (50-x/2)Na2O.xAl2O3.(50-x/2)P2O5 glasses
Structure of 50Na2O.xAl2O3.(50-x)P2O5 and (50-x/2)Na2O.xAl2O3.(50-x/2)P2O5 glasses
复制标题
50Na2O.xAl2O3.(50-x)P2O5 和 (50-x/2)Na2O.xAl2O3.(50-x/2)P2O5 玻璃的结构
DOI：
--
复制
发表时间：
1995
期刊：
影响因子：
--
通讯作者：
I. Yasui
中科院分区：
文献类型：
--
作者：
H. Inoue;A. Makishima;T. Kanazawa;T. Nanba;I. Yasui
用X射线衍射法和分子动力学模拟相结合的方法分析了50Na2OxAl2O3.(50-x)P2O5和(50-x/2)Na2OxAl2O3.(50-x/2)P2O5玻璃的结构。用GAUSS80H计算机程序从从头算Hartree-Fock自洽计算中提取了P-O和Al-O对的成对势。在分子动力学模拟中，Al原子周围的氧配位数随Al_2O_3含量的增加而降低。这与以前使用ALKαX射线荧光光谱和27Al魔角旋转核磁共振光谱的结果是一致的。对径向分布分析与分子动力学模拟相结合的方法进行了改进。用这种方法研究了第一个Na-O和O-O峰的分布。这表明这些峰的形状随玻璃成分的不同而不同
The structure of 50Na 2 O.xAl 2 O 3 .(50-x)P 2 O 5 and (50-x/2)Na 2 O.xAl 2 O 3 .(50-x/2)P 2 O 5 glasses have been analysed by means of a combination of x-ray diffraction measurements and molecular dynamics (MD) simulations. Pairwise potentials of P-O and Al-O pairs used were extracted from an ab initio Hartree-Fock self consistent calculation using the GAUSS80H computer program. In our MD simulation the oxygen coordination number around the Al atoms decreased with an increasing Al 2 O 3 content. This is consistent with the results of previous reports using AlKα x-ray fluorescence spectroscopy and 27 Al magic angle spinning nuclear magnetic resonance spectroscopy. We have proposed a modification of the method of the combining the radial distribution analysis and MD simulation. The distributions of the first Na-O and O-O peaks are investigated using this method. It indicates that the shapes of these peaks varies with the glass composition