Reactive molecular dynamics of the fracture behavior in geopolymer: Crack angle effect

• The mechanical characteristics of the sodium aluminosilicate hydrate (N-A-S-H) structure with different crack angles were obtained. • The relationships between various energy types and crack angles in the N-A-S-H structure were demonstrated. • The fracture toughness linked with crack angles was calculated. Reactive molecular dynamics was applied in this study to construct the sodium aluminosilicate hydrate (N-A-S-H) and tensile fracture models with various crack angles. The impact of crack angle on the behavior of N-A-S-H fractures was explored while considering structural mechanical properties and energy evolution. Furthermore, the fracture toughness and brittleness index for various crack angle models were calculated. The findings indicated that the ultimate strength and elastic modulus of the fracture models grew linearly with the increase in crack angle. The fracture toughness value progressively grew while the model’s elastic energy efficiency and new surface energy efficiency decreased simultaneously. The 45° crack model possessed the largest oblique crack development surface in the fracture process due to the coupling effect of tensile and shear stress. Its elastic energy efficiency decreased as well the most, while the new surface energy efficiency increased and the fracture toughness value dropped sharply. It is crucial to place a stronger emphasis on spotting cracks both in the in-service structures or structures being demolished. This ensures optimal performance and safety by enabling more effective adjustments to the direction of external forces and energy input.