Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica
Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica
复制标题
石英、方石英和无定形二氧化硅动态无序的实空间刚性单元模分析
DOI：
10.1088/0953-8984/14/18/302
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
K. Trachenko
中科院分区：
文献类型：
--
作者：
S. Wells;M. Dove;M. Tucker;K. Trachenko
我们使用一个最近开发的工具，基于几何代数来分析石英的相变，无序的高温相的方石英的性质和石英玻璃的动力学。该方法是分析由反向蒙特卡罗或分子动力学模拟产生的刚性单元模式（RUM）运动方面的配置，但集中在量化的真实空间的扭曲，而不是执行倒易空间分析的RUM声子。其中一个重要的结果是运动的幅度直接归因于RUM的程度的测量，以及作为相变的结果的RUM分数如何改变。
We use a recently developed tool based on geometric algebra to analyse the phase transition in quartz, the nature of the disordered high-temperature phase of cristobalite and the dynamics of silica glass. The approach is to analyse configurations generated by the reverse Monte Carlo or molecular dynamics simulations in terms of rigid-unit-mode (RUM) motions, but concentrating on quantifying the real-space distortions rather than performing a reciprocal-space analysis in terms of RUM phonons. One of the important results is a measure of the extent to which the amplitudes of motion are directly attributable to RUMs, and how the RUM fraction changes as a result of a phase transition.