用X射线吸收光谱学研究的高压下GeSe2玻璃的结构和电子变化
Emin Mijit1,2, Murat Durandurdu3, João Elias F S Rodrigues2
1Physics Division, School of Science and Technology, University of Camerino, Camerino I-62032, Italy.
概括
高压将二化玻璃 (GeSe2) 从低密度转变为高密度的无形状态. 观察到结构变化,包括协调转移和增加化学混乱,高达157GPa.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 固态化学 固态化学
背景情况:
- 像GeSe2这样的炭化物玻璃在极端条件下表现出独特的特性.
- 了解压力诱导的结构和电子转变对于材料科学应用至关重要.
研究的目的:
- 为了研究高达157 GPa的GeSe2玻璃的压力诱导的变化.
- 在Ge和Se站点同时跟踪当地的结构和电子变化.
- 分析压力下的Ge-Se,Ge-Ge和Se-Se债券分配的演变.
主要方法:
- 在Ge和SeK边缘进行X射线吸收光谱 (XAS).
- 扩展的X射线吸收细结构 (EXAFS) 分析.
- 分子动力学 (MD) 模拟.分子动力学 (MD) 模拟.
主要成果:
- 低密度到高密度的无形-无形转换发生在10-30 GPa之间.
- 在80 GPa以上的位置,从四面体到八面体协调过渡.
- 观察到Ge-Ge和Se-Se"错误"债券和化学混乱的增加,压力增加.
结论:
- 在高压下,GeSe2玻璃经历了显著的结构重组.
- 该研究提供了对局部结构和结合演变的定量见解.
- MD模拟证实了关于增加化学乱的实验结果.
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