从化碳中结晶钻石和石墨的转化稳定性和奥斯瓦尔德阶段规则
Davide Donadio1, Margaret L Berrens2,3, Wanyu Zhao4
1Department of Chemistry, University of California Davis, Davis, CA, USA. ddonadio@ucdavis.edu.
Nature communications
|July 9, 2025
概括
液态碳在冷却后自发结晶,形成钻石或转移稳定的石墨. 了解这些核化途径是解释碳相位图实验的关键.
科学领域:
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
- 计算物理 计算物理
背景情况:
- 在石墨 - 钻石 - 液体三重点附近确定碳相图在实验上具有挑战性,因为它具有转移稳定的相位和动力效应.
- 了解钻石和石墨的结晶动力学对于准确解释实验结果至关重要.
研究的目的:
- 从液态碳中阐明钻石和石墨核化的微观机制.
- 提供关于在极端条件下碳的结晶动力学和相位稳定性的见解.
主要方法:
- 利用由第一原则机器学习潜力驱动的分子模拟.
- 准确地复制了碳在三重点附近的实验相位图.
主要成果:
- 液态碳在冷却后自发结晶,在三重点以上的钻石稳定区域形成转移稳定的石墨.
- 钻石核化遵循经典的路径,而石墨核化则涉及由低密度波动启动的两步过程.
- 计算的核化速率证明了奥斯瓦尔德的步骤规则,解释了从转移稳定的石墨到钻石的阻碍转化.
结论:
- 这项研究揭示了钻石和石墨从液态碳中的独特核化机制.
- 这些发现为解释碳化和再结晶实验提供了一个框架.
- 提供了对具有深度转移稳定状态的多态材料中核化动学的关键理解.
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