水从低密度过渡到高密度无形相的微观路径
Gadha Ramesh1, Ved Mahajan1, Debasish Koner2
1Department of Physics, Indian Institute of Science Education and Research (IISER) Tirupati, Tirupati, Andhra Pradesh 517507, India.
The Journal of chemical physics
|May 15, 2024
概括
研究人员使用计算机模拟,拓数据分析和机器学习来揭示低密度无形 (LDA) 和高密度无形 (HDA) 冰相之间的压力诱导过渡的微观路径. 他们确定了一个新的顺序参数,并观察到压缩过程中预先订定的中间阶段.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学是一种材料科学.
- 计算化学是一种计算化学.
背景情况:
- 建立了平衡凝缩相之间的相位过渡的理解.
- 非平衡过渡的微观路径,特别是涉及无形 (玻璃状) 阶段,仍然不太了解.
研究的目的:
- 探测低密度无形 (LDA) 和高密度无形 (HDA) 冰相之间的压力诱导的非平衡过渡的微观路径.
- 开发和应用一个新的顺序参数来识别LDA和HDA本地环境.
主要方法:
- 采用计算机模拟,持久性同质 (拓数据分析) 和机器学习.
- 引入了一种新的顺序参数,使用持久性同质学和机器学习来区分LDA和HDA本地环境.
- 分析了局部顺序参数易感性和集群结构.
主要成果:
- 在同热压缩过程中,LDA阶段通过预先订定的中间阶段连续过渡到HDA阶段.
- 在过渡压力 (P*) 附近观察到最大的结构异质性.
- 发现类似HDA的集群在P*附近的LDA阶段内有分支和非局部化.
结论:
- 该研究提供了一种可靠的方法来探测相位过渡路径,适用于平衡和非平衡条件.
- 这些发现提供了关于无形冰相转换的性质的见解,并开发了新的分析工具.
- 该方法可以将其推广到其他凝缩相位过渡.
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