Structural units of polycomponent melts modeled using diffraction, spectroscopy, and computation techniques

Eugene G. Tsvetkov; Aleksey V. Davydov; Svetlana G. Kozlova; Ivan V. Yudaev

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Structural units of polycomponent melts modeled using diffraction, spectroscopy, and computation techniques

机译：使用衍射，光谱和计算技术对多组分熔体的结构单元进行建模

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摘要

Molten sodium salts were studied using in situ diffractiometry and Raman spectroscopy with the aim to establish the composition, arrangement, and tendencies in the temperature evolution of major structural units (SU). The obtained results agree well with the quantum-chemical calculations of the models of corresponding cation-anion associative complexes (AC). A conclusion is made that supports the interpretation of AC with a temperature-dependent association-dissociation constant as a high reactivity SU of polycomponent melts, in contrast with the passive ones, i.e., high-polycondensed fragments of anion groupings. The AC with the configuration predominant in precursor clusters as well as the structure-forming cations can be regarded as elementary crystal growth units. The NMR-spectroscopy of cesium-borate glasses suggests varying structural state and different effects of the structure-forming cations in the polycomponent systems.

机译：使用原位衍射和拉曼光谱研究熔融钠盐，目的是确定主要结构单元（SU）的温度演变的组成，排列和趋势。所得结果与相应的阳离子-阴离子缔合配合物（AC）模型的量子化学计算结果非常吻合。得出的结论支持将具有温度依赖性缔合-解离常数的AC解释为多组分熔体的高反应活性SU，这与被动组分（即阴离子基团的高缩聚片段）相反。具有在前体簇中占主导地位的结构以及形成结构的阳离子的AC可被视为基本晶体生长单元。硼酸铯玻璃的NMR光谱表明，在多组分体系中，结构态的变化和结构形成阳离子的不同作用。

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来源
《Journal of Crystal Growth》 |2007年第1期|p.44-48|共5页
作者
Eugene G. Tsvetkov; Aleksey V. Davydov; Svetlana G. Kozlova; Ivan V. Yudaev;
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作者单位

Institute of Geology and Mineralogy SB RAS, Laboratory of Crystal Growth, Russkaya st.—43, Novosibirsk 630058, Russia;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
A1. Computer simulations; A1. Low-dimensional structures; A1. Raman spectroscopy; A1. Synchrotron diffraction; A2. Crystallization from melt; B1. Complex oxides;

机译：A1。计算机模拟;A1。低维结构;A1。拉曼光谱;A1。同步加速器衍射;A2。从熔体中结晶;B1。复合氧化物;

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Structural units of polycomponent melts modeled using diffraction, spectroscopy, and computation techniques

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