A structural signature of the breakdown of the Stokes-Einstein relation in metallic liquids
A structural signature of the breakdown of the Stokes-Einstein relation in metallic liquids
复制标题
金属液体中斯托克斯-爱因斯坦关系破裂的结构特征
DOI：
10.1039/c7cp03475j
复制
发表时间：
2017
影响因子：
3.3
通讯作者：
Qin Jing-Yu
中科院分区：
文献类型：
--
作者：
Pan Shao-Peng;Feng Shi-Dong;Qiao Jun-Wei;Niu Xiao-Feng;Wang Wei-Min;Qin Jing-Yu
通过分子动力学模拟研究了三种模型金属液体中斯托克斯-爱因斯坦关系（SER）的破裂。结果表明，SER的击穿与原子的团簇行为密切相关。当SER破裂时，这些金属液体中的许多团簇性质几乎相同。在SER的击穿温度下，团簇数目的温度依赖性开始偏离线性增加，团簇中的平均原子数达到约2，这表明结构异质性增加。此外，最大团簇的大小与SER的大小直接相关，因此，我们的研究为金属液体中SER的击穿提供了一个可能的结构起源。
The breakdown of the Stokes–Einstein relation (SER) in three model metallic liquids is investigated via molecular dynamics simulations. It is found that the breakdown of SER is closely correlated with the clustering behavior of well-packed atoms. When the SER breaks down, many cluster properties have almost the same value in these metallic liquids. At the breakdown temperature of SER, the temperature dependence of the number of clusters begins to deviate from a linear increase and the average number of well-packed atoms in the clusters reaches about 2, which indicates an increase in structure heterogeneity. Moreover, the size of the largest cluster shows a direct correlation with the SER. Therefore, our study provides a possible structural origin for the breakdown of SER in metallic liquids.