Issue 33, 2017

A structural signature of the breakdown of the Stokes–Einstein relation in metallic liquids

Abstract

The breakdown of the Stokes–Einstein relation (SER) in three model metallic liquids is investigated via molecular dynamics simulations. It is found that the breakdown of SER is closely correlated with the clustering behavior of well-packed atoms. When the SER breaks down, many cluster properties have almost the same value in these metallic liquids. At the breakdown temperature of SER, the temperature dependence of the number of clusters begins to deviate from a linear increase and the average number of well-packed atoms in the clusters reaches about 2, which indicates an increase in structure heterogeneity. Moreover, the size of the largest cluster shows a direct correlation with the SER. Therefore, our study provides a possible structural origin for the breakdown of SER in metallic liquids.

Graphical abstract: A structural signature of the breakdown of the Stokes–Einstein relation in metallic liquids

Article information

Article type
Paper
Submitted
23 May 2017
Accepted
27 Jul 2017
First published
27 Jul 2017

Phys. Chem. Chem. Phys., 2017,19, 22094-22098

A structural signature of the breakdown of the Stokes–Einstein relation in metallic liquids

S. Pan, S. Feng, J. Qiao, X. Niu, W. Wang and J. Qin, Phys. Chem. Chem. Phys., 2017, 19, 22094 DOI: 10.1039/C7CP03475J

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