论文标题

剪切下的超冷液体和玻璃杯中的流动异质性

Flow heterogeneities in supercooled liquids and glasses under shear

论文作者

Golkia, Mehrdad, Shrivastav, Gaurav P., Chaudhuri, Pinaki, Horbach, Jürgen

论文摘要

使用广泛的非平衡分子动力学模拟,我们研究了剪切下的玻璃形成二进制的Lennard-Jones混合物。都考虑了超冷的液体和玻璃。我们的重点是表征不均匀的流动模式,例如作为对外部剪切的短暂响应的剪切带。对于超冷的液体,我们分析了从牛顿到非牛顿行为的跨界,剪切速率$ \dotγ$。高于临界剪切速率$ \dotγ_C$,在非牛顿响应中设置的情况下,瞬态动力学与短寿命的垂直剪切带的发生有关,即形成垂直于流动方向的高迁移率的频段。在玻璃状态下,除了垂直方向外,还观察到了长期寿命的水平剪切带,即平行于流动方向的高迁移率。具有剪切条带的系统是根据迁移率图,应力 - 应变关系,均方体位移和(局部)势能的特征。水平剪切带的初始形成提供了有效的应力释放,对应于势能的局部最小值,然后是稳定状态中带向均匀流动的流体的宽度缓慢。从初始未构造的样品中,无法预测水平剪切带还是垂直剪切带形式。此外,我们表明,随着系统大小的增加,水平剪切带的发生概率增加。

Using extensive non-equilibrium molecular dynamics simulations, we investigate a glassforming binary Lennard-Jones mixture under shear. Both supercooled liquids and glasses are considered. Our focus is on the characterization of inhomogeneous flow patterns such as shear bands that appear as a transient response to the external shear. For the supercooled liquids, we analyze the crossover from Newtonian to non-Newtonian behavior with increasing shear rate $\dotγ$. Above a critical shear rate $\dotγ_c$ where a non-Newtonian response sets in, the transient dynamics are associated with the occurrence of short-lived vertical shear bands, i.e. bands of high mobility that form perpendicular to the flow direction. In the glass states, long-lived horizontal shear bands, i.e. bands of high mobility parallel to the flow direction, are observed in addition to vertical ones. The systems with shear bands are characterized in terms of mobility maps, stress-strain relations, mean-squared displacements, and (local) potential energies. The initial formation of a horizontal shear band provides an efficient stress release, corresponds to a local minimum of the potential energy, and is followed by a slow broadening of the band towards the homogeneously flowing fluid in the steady-state. Whether a horizontal or a vertical shear band forms cannot be predicted from the initial undeformed sample. Furthermore, we show that with increasing system size the probability for the occurrence of horizontal shear bands increases.

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