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纳米封闭的Fe-Ni液体的自适应层结构:液体-液体相变的起源

Qingshui Liu¹, Jian Huang¹, Mengshuang Fu¹

¹Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China.

|November 4, 2024

概括

封闭的金属液体,如铁 (Fe-Ni) 合金,经历由裂大小驱动的液态-液态相变 (LLPT),导致明显的分层和结构变化. 这项研究揭示了限制和压力如何影响Fe-Ni液体的行为.

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
计算化学的计算化学

背景情况:

与散装相比,金属液体在限制条件下表现出改变的特性.
纳米级Fe-Ni液体的实验性表征和第一原则模拟具有挑战性.
了解原子水平对于控制封闭的Fe-Ni液体至关重要.

研究的目的:

通过分子动力学研究纳米裂内的液体Fe-Ni合金的行为.
了解封闭的金属液体中相变的原子层次机制.
探索封闭,温度,压力和成分对液体-液体相变 (LLPT) 的影响.

主要方法:

综合的分子动力学模拟.
液态-液态相转换 (LLPT) 的分析,其特点是分层转换.
沃罗诺伊集群分析局部结构演变.
研究温度,压力和组成效应.

主要成果:

封闭的Fe-Ni液体经历由裂大小驱动的LLPT,具有明显的分层过渡.
在LLPT过程中出现过渡液态阶段,分离分层阶段并导致异常性质变化.
通过沃罗诺伊星团分析观察到的自我适应的局部结构进化.
通过在高压下被限制和在低压下施加压力来诱导LLPT.

结论:

封闭显著改变了Fe-Ni液体的相位行为,诱导LLPT.
该研究提供了原子层面的洞察力,了解在有限的金属系统中LLPT期间的结构演变.
这些发现为控制封闭的金属液体中的相变提供了基础,并刺激了进一步的研究.

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