在无机玻璃的玻璃过渡的基础上,原子移动性的交叉
C Cockrell1,2, R W Grimes1
1Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom.
Journal of physics. Condensed matter : an Institute of Physics journal
|December 16, 2024
概括
玻璃过渡是一个局部的原子现象,而不是一个大规模的. 原子的移动性普遍标志着过渡,在玻璃过渡温度下,一半的原子变得移动.
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
- 计算化学的计算化学
背景情况:
- 宏观玻璃过渡是明确的,但其原子层次的机制仍然难以捉摸.
- 了解这些机制对于设计新型玻璃材料至关重要.
研究的目的:
- 为了阐明玻璃过渡背后的原子机制.
- 在无机玻璃中识别玻璃过渡的通用标记.
主要方法:
- 在各种无机玻璃上进行了古典分子动力学模拟.
- 模拟探索了不同大小的系统,直到几百个原子.
主要成果:
- 玻璃过渡是一个局部现象,即使在小型系统中也可以观察到.
- 原子移动性,定义为原子逃离其局部环境的能力,是一个普遍的标记.
- 在固态中,原子的移动性是可以忽略不计的;在液态中,它几乎是完全的.
- 过渡是连续的,在玻璃过渡温度下,50%的形成网络的原子实现了移动性.
结论:
- 原子移动性是玻璃过渡的基本和普遍指标.
- 玻璃过渡可以通过局部原子重新排列来理解,而不是仅仅通过散装性质.
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