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  • Letter
  • Open Access

Diffusion in liquid metals is directed by competing collective modes

Franz Demmel1,* and Noel Jakse2

  • *Contact author: franz.demmel@stfc.ac.uk
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Phys. Rev. B 111, L081104 – Published 6 February, 2025

DOI: https://doi.org/10.1103/PhysRevB.111.L081104

Abstract

The self-diffusion process in a dense liquid is influenced by collective particle movements. Extensive molecular dynamics simulations for liquid aluminium and rubidium evidence a crossover in the diffusion coefficient at about 1.4 times the melting temperature Tm, indicating a profound change in the diffusion mechanism. The corresponding velocity autocorrelation functions demonstrate a decrease of the cage effect with a gradual set in of a power-law decay, they celebrate long time tail. This behavior is caused by a competition of density fluctuations near the melting point with vortex-type particle patterns from transverse currents in the hot fluid. The investigation of the velocity autocorrelation function evidences a gradual transition in dynamics with rising temperature. The competition between these two collective particle movements, one hindering and one enhancing the diffusion process, leads to a non-Arrhenius-type behavior of the diffusion coefficient around 1.4Tm, which signals the transition from a dense to a fluidlike liquid dynamics in the potential energy landscape picture.

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Phys. Rev. B 111, L081104– Published 6 February, 2025
  • Received 25 June 2024
  • Revised 26 November 2024
  • Accepted 22 January 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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