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

文献情報

出版日 2020-01-31

DOI 10.1039/C9CP05219D

インパクトファクター 3.676

著者

Anatolii V. Mokshin, Ramil M. Khusnutdinoff, Bulat N. Galimzyanov, Vadim V. Brazhkin

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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