Dynamical Fracture in Ice Ih as Modeled by TIP4P/Ice and mW Water Potentials,Annalen Der Physik

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Dynamical Fracture in Ice Ih as Modeled by TIP4P/Ice and mW Water Potentials
Annalen Der Physik ( IF 2.2 ) Pub Date : 2020-06-04 , DOI: 10.1002/andp.201900587
Pedro Augusto Franco Pinheiro Moreira ₁

Affiliation

Fracture in ice I_h is simulated with molecular dynamics utilizing two potential fields, TIP4P/Ice and mW, and in different temperature conditions. The simulations produce propagating crack speeds over a large range of fracture energies. Terminal crack speed simulated with TIP4P/Ice potential can reach more than 200 m/s befitting experimental results. On the other hand, for mW potential, crack speed is around 5 m/s. The TIP4P/ice model suggests a brittle ice while mW potential describes a much more ductile material. The computational simulations are designed to permit direct comparison with experiments which can be performed in the hereafter. This comparison could provide a sensitive test to interatomic potentials.

中文翻译：

由TIP4P / Ice和mW水势模拟的冰Ih中的动态断裂

骨折冰我_ħ模拟与使用两个潜在的领域，TIP4P /冰和毫瓦，分子动力学和在不同的温度条件。该模拟在较大范围的断裂能范围内产生传播的裂纹速度。用TIP4P /冰势模拟的终端裂纹速度可以达到200 m / s以上，与实验结果相符。另一方面，对于mW电位，裂纹速度约为5 m / s。TIP4P / ice模型表明冰很脆，而mW势则说明了韧性更大的材料。设计计算模拟以允许与以后可以进行的实验直接比较。这种比较可以提供对原子间电势的敏感测试。

更新日期：2020-06-04

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