十角半晶体的核和相变
Tiejun Zhou1, Lei Zhang2, Pingwen Zhang3,4
1Hunan Key Laboratory for Computation and Simulation in Science and Engineering, Key Laboratory of Intelligent Computing and Information Processing of Ministry of Education, School of Mathematics and Computational Science, Xiangtan University, Xiangtan, Hunan 411105, China.
The Journal of chemical physics
|October 23, 2024
概括
本研究介绍了一种高效的算法,用于模拟准晶核和相变的模型. 多阶段对称性变化更有可能发生在从周期性晶体的十角半晶体过渡期间.
科学领域:
- 材料科学 材料科学 材料科学
- 晶体学 晶体学是指结晶学.
- 计算物理 计算物理
背景情况:
- 准晶体具有独特的原子结构,与周期性晶体不同.
- 了解准晶核和相变对于材料设计至关重要.
- 利夫希茨-彼得里希模型为研究这些转变提供了一个框架.
研究的目的:
- 开发一种高效的算法来模拟顺序-顺序相位过渡.
- 为了研究十角半晶体 (DQC) 的核化路径.
- 分析DQC和周期晶体之间的相位过渡.
主要方法:
- 开发一个保存零空间的式搜索算法.
- 对DQC模拟的Lifshitz-Petrich模型的应用.
- 对组-子组相位过渡和核化速率的分析.
主要成果:
- 从液态中进行DQC核化的演示.
- 在DQC和周期性晶体之间识别一阶段和两阶段的过渡路径.
- 揭示了一步和多步对称性破坏/恢复模式.
结论:
- 在DQC相位过渡期间,多步对称性变化更有可能发生.
- 开发的算法为准晶体形成机制提供了洞察力.
- 这项工作促进了对材料复杂相变的理解.
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