在模型软合物结晶过程中的组成波动和多态选择
Abhilasha Kumari1, Gadha Ramesh2, Debasish Koner3
1School of Chemical and Materials Sciences, Indian Institute of Technology Goa, Ponda, Goa 403401, India.
The Journal of chemical physics
|December 17, 2025
概括
控制材料特性依赖于理解多态选择. 这项研究揭示了调整热力学条件如何影响晶相过渡,从而使目标材料设计成为可能.
科学领域:
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
- 计算化学计算化学
背景情况:
- 多态选择对于设计目标材料至关重要.
- 控制结晶路径是材料科学中的一个重大挑战.
研究的目的:
- 研究原子和分子系统中多态选择的控制.
- 通过调整热力学参数来探索多态选择背后的机制.
主要方法:
- 在高斯核和硬核Yukawa合体系统上利用了蒙特卡洛模拟.
- 员工监督机器学习与拓数据分析 (持久同质) 用于结构分析.
主要成果:
- 通过修改自由能景观来证明对多态选择的控制,将主导权从面部中心立方 (FCC) 转移到身体中心立方 (BCC) 阶段.
- 观察到两个阶段具有选择性或竞争性核化的中间状态,导致关键的组成波动.
- 在流体-BCC-FCC三重点附近发现了FCC和BCC类颗粒的相互透排列,与典型的两步核形成有所不同.
结论:
- 对控制结晶路径的洞察力可以帮助获得所需的功能材料.
- 机器学习方法有效地识别了元稳定流体中的多态选择特征.
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