论文标题
延长的短距离顺序确定液体壳的整体结构
Extended Short-Range Order Determines the Overall Structure of Liquid Gallium
论文作者
论文摘要
多价金属熔体(镀凝剂,锡,二氮等)具有微观结构特征,由中子和X射线衍射检测到,这些特征在简单液体中不存在。基于中子和X射线衍射数据以及\ textIt {ab intio}的分子动力学模拟的结果,我们检查了原子水平的该液体金属的结构。时间分辨的聚类分析使人们可以揭示液体着芯中的短距离结构顺序取决于相关长度的范围。该分析对与平衡液相相对应的一组独立样品进行了揭示,没有稳定的晶体结构域以及类似于分子的GA $ _2 $二聚体,这是凝固膜晶体典型的二聚体。液体着与软包装系统的简化模型可以复制液体壳的结构。结果可以应用于分析其他多价液体金属的精细结构。
Polyvalent metal melts (gallium, tin, bismuth, etc.) have microscopic structural features, which are detected by neutron and X-ray diffraction and which are absent in simple liquids. Based on neutron and X-ray diffraction data and results of \textit{ab initio} molecular dynamics simulations for liquid gallium, we examine the structure of this liquid metal at atomistic level. Time-resolved cluster analysis allows one to reveal that the short-range structural order in liquid gallium is determined by a range of the correlation lengths. This analysis performed over set of independent samples corresponding to equilibrium liquid phase discloses that there are no stable crystalline domains as well as molecule-like Ga$_2$ dimers typical for crystal phases of gallium. 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.