Phase behavior and atomic dynamics in RbxNa1-x: insights from machine learning interatomic potentials based onab initiomolecular dynamics.

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER
A Irie, A Koura, K Shimamura, F Shimojo
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引用次数: 0

Abstract

Liquid alkali metal alloys have garnered significant attention because of their potential applications in coolant systems and batteries, driven by the need for environmental conservation and technological development. However, research on these complex systems is limited, necessitating a deeper understanding to ensure their safe and effective utilization. This study presents a comprehensive investigation of the factors that determine the phase diagram of RbxNa1-x. By reproducing the experimental results using the thermodynamic integration method and machine learning interatomic potentials based onab initiomolecular dynamics simulations, we uncovered the delicate balance between the energy and entropy contributions that influence the phase stability of these liquid metal alloys. Further analysis of the liquid phase revealed the crucial roles of volume and atomic mass. Additionally, the coordination numbers of the atoms revealed distinct clustering behaviors, where Na atoms tended to avoid proximity to other Na atoms, whereas Rb atoms exhibited a strong tendency to cluster together. Moreover, the diffusion dynamics further illustrated the asymmetry in the behavior of Rb and Na, with Rb showing increased diffusion at higher concentrations and Na exhibiting higher diffusion at lower concentrations. These findings offer significant insights into the phase stability and the dynamic and structural properties of these complex liquid metal alloys.

RbxNa1-x 中的相行为和原子动力学:基于 Ab Initio 分子动力学的机器学习原子间势的启示。
液态碱金属合金因其在冷却剂系统和电池中的潜在应用而备受关注,这也是环境保护和技术发展的需要。然而,对这些复杂系统的研究还很有限,因此有必要对其进行更深入的了解,以确保对其进行安全有效的利用。本研究对决定 RbxNa1-x 相图的因素进行了全面研究。通过使用热力学积分法和基于原子内分子动力学模拟的机器学习原子间势重现实验结果,我们揭示了影响这些液态金属合金相稳定性的能量和熵贡献之间的微妙平衡。对液相的进一步分析揭示了体积和原子质量的关键作用。此外,原子的配位数显示了不同的聚类行为,Na 原子倾向于避免靠近其他 Na 原子,而 Rb 原子则表现出强烈的聚类倾向。此外,扩散动力学进一步说明了 Rb 和 Na 行为的不对称性,Rb 在浓度较高时扩散量增大,而 Na 在浓度较低时扩散量增大。这些发现为了解这些复杂液态金属合金的相稳定性以及动态和结构特性提供了重要启示。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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