Extended short-range order determines the overall structure of liquid gallium
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 g...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2020-02, Vol.22 (7), p.4122-4129 |
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Sprache: | eng |
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Zusammenfassung: | 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 Ga
2
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.
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. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/c9cp05219d |