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在中压力诱导的无形-无形转换和结晶的微观机制

Zhao Fan¹, Hajime Tanaka^2,3

¹Research Center for Advanced Science and Technology, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo, 153-8904, Japan.

Nature communications

|January 16, 2024

概括

在中,无形-无形转换 (AAT) 通过不同的机制发生:LDA向HDA的核化/生长,以及相反的旋点分解. 这些由机械和热力学不稳定性驱动的过渡不同于液体-液体过渡.

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
计算化学计算化学

背景情况:

多态性,即多种无形相的存在,在水,和等材料中观察到.
无形-无形转换 (AAT) 的微观机制和动态途径尚未得到充分理解.

研究的目的:

在快速压力变化后,研究中AAT的微观动力学.
阐明控制不同无形状态之间的过渡的机制.

主要方法:

利用先进的机器学习潜力进行模拟.
采用局部结构分析来研究AAT的动力学.
研究了对快速压力变化的反应.

主要成果:

从低密度无形 (LDA) 到高密度无形 (HDA) 的过渡通过与非球面接口的核和生长进行.
反向过渡 (从HDA到LDA) 发生在旋点分解过程中.
进一步压缩LDA导致非常高密度无形 (VHDA) ,HDA作为中间体;所有无形状态都是不稳定的,可以结晶.

结论:

中的AAT和结晶是由合热力学和机械不稳定性驱动的,通过预订增强,并且没有扩散发生.
中AAT的机械性和无扩散性使其与液-液过渡区别开来.

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