Grain-Size-Governed Shear Failure Mechanism of Polycrystalline Methane Hydrates

HA Sveinsson and FL Ning and PQ Cao and B Fang and A Malthe-Sorenssen, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 10034-10042 (2021).

DOI: 10.1021/acs.jpcc.1c00901

The shear failure mechanism of polycrystalline gas hydrates is critical for understanding marine geohazards related to gas hydrates under a changing climate and for safe gas recovery from gas hydrate reservoirs. Since current experimental techniques cannot resolve the mechanism on a spatial and temporal nanoscale, molecular simulations can assist with proposing and substantiating nanoscale failure mechanisms. Here, we report the shear failure of polycrystalline methane hydrates using direct molecular dynamics simulations. Based on these simulations, we suggest two modes of shear behavior, depending on the grain sizes, d, in the polycrystal: grain-size-strengthening behavior with a d(1/3) grain size dependence for small grain sizes and grain-size-weakening behavior for large grain sizes. Through the crossover from strengthening to weakening behavior, the failure mode changes from shear failure with a failure plane parallel to the applied shear to tensile failure with a failure plane lying at an angle with the applied shear, spanning a network of grain boundaries. The existence of such a change in mechanism suggests that the Hall-Petch breakdown in methane hydrates is due to a change from grain boundary sliding to tensile opening being the most important failure mechanism when the grain size increases.

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