STRUCTURE AND DYNAMICS OF ALKALI BORATE GLASSES - A MOLECULAR-DYNAMICS STUDY
STRUCTURE AND DYNAMICS OF ALKALI BORATE GLASSES - A MOLECULAR-DYNAMICS STUDY
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DOI：
10.1016/0022-3093(94)00554-0
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发表时间：
1995-03-01
影响因子：
3.5
通讯作者：
DENHARTOG, HW
中科院分区：
文献类型：
--
作者：
VERHOEF, AH;DENHARTOG, HW
采用分子动力学方法研究了锂、铯和混合碱（即锂和铯）硼酸盐玻璃的结构和动力学性质。计算得出由平面 BO3 三角形和 BO4 四面体组成的玻璃结构，根本没有六重环结构。碱离子表现出强烈偏好驻留在纳米桥氧原子附近，锂离子的这种趋势比铯离子更强。 805和770 cm(-1)处的实验拉曼峰分别由BO3和BO4单元的对称呼吸模式再现。模拟红外吸收光谱很好地再现了实验光谱。不同铯离子的速度似乎比锂离子的速度显示出更多的相关性，并且 Li+ 和 Cs+ 离子的频谱与远红外测量结果非常一致。
Structural and dynamical properties of lithium, cesium and mixed alkali (i.e., lithium and cesium) borate glasses have been studied by the molecular dynamics method. The calculations yield glass structures consisting of planar BO3 triangles and BO4 tetrahedrons with no sixfold ring structures at all. Alkali ions show a strong preference to reside in the vicinity of nan-bridging oxygen atoms, a tendency which is stronger for lithium ions than for cesium ions. The experimental Raman peaks at 805 and 770 cm(-1) are reproduced by symmetric breathing modes of BO3 and BO4 units, respectively. Simulated infrared absorption spectra reproduce the experimental spectra quite well. It appears that the velocities of different cesium ions show much more correlation than those of the lithium ions and that the frequency spectra of Li+ and Cs+ ions are in good agreement with far-infrared measurements.