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Issue 7, 2020
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Extended short-range order determines the overall structure of liquid gallium

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Abstract

Polyvalent metal melts (gallium, tin, bismuth, etc.) have microscopic structural features, which are detected by neutron and X-ray diffraction and which are absent in simple liquids. Based on neutron and X-ray diffraction data and the results of ab initio molecular dynamics simulations for liquid gallium, we examine the structure of this liquid metal at the atomistic level. Time-resolved cluster analysis allows one to reveal that the short-range structural order in liquid gallium is determined by a range of the correlation lengths. This analysis, performed on a set of independent samples corresponding to equilibrium liquid phase, discloses that there are no stable crystalline domains and molecule-like Ga2 dimers typical for crystal phases of gallium. The structure of liquid gallium can be reproduced by the simplified model of the close-packed system of soft quasi-spheres. The results can be applied to analyze the fine structure of other polyvalent liquid metals.

Graphical abstract: Extended short-range order determines the overall structure of liquid gallium

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Article information


Submitted
22 Sep 2019
Accepted
31 Jan 2020
First published
31 Jan 2020

Phys. Chem. Chem. Phys., 2020,22, 4122-4129
Article type
Paper

Extended short-range order determines the overall structure of liquid gallium

A. V. Mokshin, R. M. Khusnutdinoff, B. N. Galimzyanov and V. V. Brazhkin, Phys. Chem. Chem. Phys., 2020, 22, 4122
DOI: 10.1039/C9CP05219D

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