Mokshin Anatolii V, Khusnutdinoff Ramil M, Galimzyanov Bulat N, Brazhkin Vadim V
Kazan Federal University, 420008 Kazan, Russia.
Phys Chem Chem Phys. 2020 Feb 21;22(7):4122-4129. doi: 10.1039/c9cp05219d. Epub 2020 Feb 7.
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 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.
多价金属熔体（镓、锡、铋等）具有微观结构特征，这些特征可通过中子和X射线衍射检测到，而在简单液体中不存在。基于中子和X射线衍射数据以及液态镓的从头算分子动力学模拟结果，我们在原子水平上研究了这种液态金属的结构。时间分辨聚类分析使人们能够揭示液态镓中的短程结构序由一系列相关长度决定。对一组对应于平衡液相的独立样本进行的这种分析表明，不存在稳定的晶域和镓晶相中典型的分子状Ga二聚体。液态镓的结构可以通过软准球体紧密堆积系统的简化模型来再现。这些结果可用于分析其他多价液态金属的精细结构。
