Extended short-range order determines the overall structure of liquid gallium. Issue 7 (7th February 2020)

• Record Type: Journal Article
• Authors: Mokshin, Anatolii V.; Khusnutdinoff, Ramil M.; Galimzyanov, Bulat N.; Brazhkin, Vadim V.
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 7(2020)
• Page Start: 4122
• Page End: 4129
• Publication Date: 2020-02-07
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp05219d
• Languages: English
• ISSNs: 1463-9076

Abstract

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. 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.