利用反向蒙特卡罗模拟分析高压下非晶态 GeO$_2$ 的结构

Kenta Matsutani, Asumi Yamauchi, Shusuke Kasamatsu, Takeshi Usuki
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引用次数: 0

摘要

根据同位素置换原位高压中子衍射实验所报告的结构因子,使用反向蒙特卡洛模拟研究了无定形 GeO$_2$ 这种典型网络玻璃在常压到高压条件下的结构特性。结果表明,在高达约 ~/SI{4}{/giga/pascal}($\rho/\rho_0 =1.15$)的压力下,拓扑结构仍然主要包含四面体 GeO$_4$ 单元,这可以用空腔体积的减少来解释。随着压力的进一步施加,首先观察到 GeO$_5$ 单元的数量增加,然后 GeO$_6$ 单元的数量逐渐增加。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural Analysis of Amorphous GeO$_2$ under High Pressure Using Reverse Monte Carlo Simulations
The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron diffraction experiments with isotopic substitution. The results indicate the retention of the topological structure containing predominantly tetrahedral GeO$_4$ units up to ca.~\SI{4}{\giga\pascal} ($\rho/\rho_0 = 1.15$), which is explained by the reduction of cavity volumes. With further application of pressure, an increase in the number of GeO$_5$ units is first observed, which is then followed more gradually by an increase in the number of GeO$_6$ units.
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