...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >IR absorption of silicate glasses studied by ion dynamics computer simulation .1. IR spectra of SiO2 glass in the rigid ion model approximation
【24h】

IR absorption of silicate glasses studied by ion dynamics computer simulation .1. IR spectra of SiO2 glass in the rigid ion model approximation

机译：离子动力学计算机仿真研究了硅酸盐玻璃的红外吸收.1。刚性离子模型近似中SiO2玻璃的红外光谱

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

IR spectra, calculated by the ion dynamics computer simulation method (IDCS), are presented for a variety of pair potential models of silica. A number of factors entering the determination of the reliability of the calculated spectral frequencies and line shapes are investigated. Major differences are found between characteristic IR frequencies calculated from the different pair potentials, all of which give comparable radial distribution functions. All pair models have a common failing: they predict principal IR peak separations which are too small. We relate this finding to a common failure of pair models to account for the experimental intertetrahedral bond angle. The greater sensitivity to pair potential of the LR spectrum over radial distribution function is consistent with the proposed sensitivity series: structure < spectra < relaxation which may be associated with features of the potential which determine these different classes of properties. (C) 1997 Elsevier Science B.V.
机译：给出了通过离子动力学计算机模拟方法（IDCS）计算得到的IR光谱，用于各种硅酸对电位模型。研究了许多因素，这些因素决定了计算频谱频率和线形的可靠性。发现从不同的对电位计算出的特征红外频率之间存在主要差异，所有这些都提供了可比较的径向分布函数。所有对模型都有一个共同的缺陷：它们预测的主红外峰间距太小。我们将此发现与成对模型的常见故障相联系，以说明实验性的四面体键角。在径向分布函数上对LR光谱对电势的更大灵敏度与所提出的灵敏度序列一致：结构<光谱<弛豫，这可能与确定这些不同类别特性的电势特征相关。 （C）1997年Elsevier Science B.V.

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号