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Volume heterogeneity in liquid Cu near the dynamical crossover temperature Ta
Journal of Non-Crystalline Solids ( IF 3.5 ) Pub Date : 2020-12-03 , DOI: 10.1016/j.jnoncrysol.2020.120559
Minhua Sun , Xiuewei yao

We present the results of a molecular dynamics simulation in which we investigate whether a supercooled monometallic liquid exhibits structural heterogeneities. Using the voronoi construction, we calculate the atomic excess volume va and its distribution in liquid Cu in the 3D space. We find that va is not distributed homogeneously in the liquid, atoms with smaller va aggregate to form solid-like clusters which give rise to the dynamical heterogeneity. In the cooling process, these solid-like clusters increase rapidly from Ta showing the structural origin of dynamical crossover. we demonstrate that it is the excess volume of the cluster that governs the liquid dynamics below Ta. We also find that the atomistic motion is controlled by the excess volume of its neighbors demonstrating the enhancing collective motion feature below Ta.



中文翻译:

液体铜在动态温度T a附近的体积异质性

我们提出了分子动力学模拟的结果,在其中我们研究了过冷的单金属液体是否表现出结构异质性。使用voronoi结构,我们计算了3D空间中原子过量体积v a及其在液态Cu中的分布。我们发现v a在液体中分布不均匀,具有较小v原子聚集形成固体样簇,从而引起动态异质性。在冷却过程中,这些固体样簇迅速在T增加一个表示动态交叉的结构原点。我们证明是由团簇的过量体积决定了低于T a的液体动力学。我们还发现,原子运动受其邻居的过量体积控制,这证明了在T a以下增强的集体运动特征。

更新日期:2020-12-03
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