Dynamical Fracture in Ice Ih as Modeled by TIP4P/Ice and mW Water Potentials

• Published in: Annalen der Physik 2020-07, Vol.532 (7), p.n/a
• Main Author: Moreira, Pedro Augusto Franco Pinheiro
• Format: Article
• Language: English
• Subjects: Computer simulation; Crack propagation; Ductile-brittle transition; ice Ih; mechanical properties; Molecular dynamics; Potential fields
• ISSN: 0003-3804; 1521-3889
• DOI: 10.1002/andp.201900587

Fracture in ice Ih 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. Fracture in ordinary ice is simulated with molecular dynamics utilizing two potential fields, a rigid‐molecule model and a coarse‐grained atomic potential. The simulations produce propagating crack speeds over a large range of fracture energies. The rigid‐molecule description suggests a more brittle ice than the coarse‐grained atomic one. The computational simulations are designed to permit direct comparison with experiments.