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

Literature Information

Publication Date 2020-01-31
DOI 10.1039/C9CP05219D
Impact Factor 3.676
Authors

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


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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