Phase behavior and atomic dynamics in Rb x Na 1- x : insights from machine learning interatomic potentials based on ab initio molecular dynamics.

Autor: Irie A; Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan., Koura A; Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan., Shimamura K; Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan., Shimojo F; Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan.
Jazyk: angličtina
Zdroj: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2024 Nov 21; Vol. 37 (6). Date of Electronic Publication: 2024 Nov 21.
DOI: 10.1088/1361-648X/ad9071
Abstrakt: 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 Rb x Na1-x. By reproducing the experimental results using the thermodynamic integration method and machine learning interatomic potentials based on ab initio molecular 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.
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Databáze: MEDLINE
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