纳米尺度冰破裂的分子动力学模拟
Nanoscale ice fracture by molecular dynamics simulations
摘要：
在这项工作中，我们进行了分子动力学模拟，研究在体相和在冰-冰界面在原子尺度上的冰晶断裂机制。结果表明，在两个Ih冰结构之间存在一个狭窄的无序界面层.界面层的宽度被确定为大约两个水分子的大小。变形后，冰在界面处的应力响应表现出明显的各向异性行为，取决于变形的方向。当变形方向与界面方向正交时，观察到块状行为。沿界面变形时，断裂应力和屈服应变明显减小。这一结果说明了在界面处的少量无序水分子在改变界面结构的机械强度中所起的主导作用。
英文摘要：
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer between two Ih ice structures. The width of the interfacial layer is determined to be about the size of two water molecules. Upon deformation, the stress response of ice at interface show significantly anisotropic behaviors depending on the direction of deformation. Bulk-like behavior is observed when direction of deformation being orthogonal to the direction of interfacial plane. Significantly smaller fracture stress and yield strain occurs if the deformation is along interfacial plane. This result illustrates the dominant role played by the small amount of disordered water molecules at interface in altering mechanical strength of an interfacial structure.
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