压缩SiO2玻璃中的透过渡
A Hasmy1,2, S Ispas3, B Hehlen4
1Laboratoire Charles Coulomb (L2C), CNRS - Université Montpellier, Montpellier, France. anwarhasmy@hotmail.com.
Nature
|November 4, 2021
概括
压缩玻璃的结构变化是通过透过渡发生的. 这些转变解释了机械异常和不可逆转性,揭示了新的无形状态和途径.
科学领域:
- 材料科学
- 凝聚物质物理学
- 计算化学
背景情况:
- 压力下的无形变形通常由局部结构变化解释.
- 这些转换中的规模不变性和关键值的作用仍然不清楚.
- 了解这些转变对于材料科学和凝聚物质物理学至关重要.
研究的目的:
- 在压缩的玻璃中研究无形变形的机制.
- 确定这些转换是否具有与真相转换相似的特征.
- 探索透理论对压力诱导的无形材料结构变化的应用.
主要方法:
- 基于Ab initio的计算被用来模拟压缩的二氧化 (SiO2) 玻璃.
- 该研究分析了从低密度到高密度无形状态的结构变化.
- 透理论被用来建模相互连接的结构集群的出现.
主要成果:
- 结构变化发生在一系列的透过渡过程中,而不仅仅是局部的重组.
- 在临界压力下出现远程透的多面体集群 (四面体,五面体,八面体).
- 该机制解释了机械异常 (3GPa) 和结构不可逆性 (10GPa以上).
- 发现的无形结构类似于coesite IV和V晶体,强调SiO5五面体的作用.
结论:
- 透理论为理解压力下的无形变形提供了一个强大的框架.
- 这些发现提供了关于玻璃性二氧化的密集过程的见解.
- 这项研究为预测未知的无形固体和液体相提供了新的途径.
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