Monocrystalline sI Methane Hydrate's stability performance under pressure determined by the law of mixture

Gas hydrates, which can be found in the deep sea or permafrost zones, are a potential energy source. These severe circumstances, however, significantly impede exploration and laboratory study. This research aims to learn how methane hydrates behave under pressure by applying density functional theory to simulate extreme situations. According to the results of this research, each type of cage within the lattice serves a distinct purpose in the pressure stability limit. Up to the stability limit, the law of mixture can be utilized to predict mechanical properties. Based on phase occupancy, an equation was developed to compute the compressive stability limit. Furthermore, two fracture mechanisms beyond the stability limit have been identified. The methane hydrate stability results can be applied to other hydrates, hydrogen bonding systems, and guest-host structures.