Dynamical Fracture in Ice I-h as Modeled by TIP4P/Ice and mW Water Potentials

PAFP Moreira, ANNALEN DER PHYSIK, 532, 1900587 (2020).

DOI: 10.1002/andp.201900587

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.

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