当地结构,动力学和核化结果之间的分歧在密集结合的晶体异质核化中的结果
Tiago S Domingues1, Sarwar Hussain1, Amir Haji-Akbari1
1Department of Chemical and Environmental Engineering, Yale University, New Haven, Connecticut 06511, United States.
The journal of physical chemistry letters
|January 29, 2024
概括
异质核化是异质的核化.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 异质晶核化是一种主要的结晶机制,但人们对其了解甚少.
- 介面晶体秩序在异质核形成中的作用尚不清楚.
研究的目的:
- 调查异质核化传统晶体秩序的预测能力.
- 为了确定异质核化机制的有效描述符.
主要方法:
- 两个模型系统的路径采样模拟.
- 承诺者分析,高通量选,以及用于集体变量 (CV) 优化的机器学习.
- 开发用于CV预查的结构启发式启发式.
主要成果:
- 传统的晶体秩序不能预测密集的晶体的异质核化结果.
- 基于结构的集体变量 (CVs) 对均质核化有效,但对于异质核化来说是不良的描述.
- 观察到一个动态异常,低协调的晶体粒子运动的速度快于类似液体的粒子.
结论:
- 优化的CV对于准确地描述异质核化机制至关重要.
- 这些发现适用于金属和合体系统.
- 对CV优化的新策略推动了结晶的研究.
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