Fracture mechanisms of sodium silicate glasses

Reactive classical molecular dynamics simulations of sodium silicate glasses, xNa(2)O-(100 - x)SiO2 (x = 10-30), under quasi-static loading, were performed for the analysis of molecular scale fracture mechanisms. Mechanical properties of the sodium silicate glasses were consistent with experimentally reported values, and the amount of crack propagation varied with reported fracture toughness values. The most crack propagation occurred in NS20 systems (20-mol% Na2O) compared with the other simulated compositions. Dissipation via two mechanisms, the first through sodium migration as a lower activation energy process and the second through structural rearrangement as a higher activation energy process, was calculated and accounted for the energy that was not stored elastically or associated with the formation of new fracture surfaces. A correlation between crack propagation and energy dissipation was identified, with systems with higher crack propagation exhibiting less energy dissipation. Sodium silicate glass compositions with lower energy dissipation also exhibited the most sodium movement and structural rearrangement within 10 angstrom of the crack tip during loading. Therefore, high sodium mobility near the crack tip may enable energy dissipation without requiring formation of structural defects. Therefore, the varying mobilities of the network modifiers near crack tips influence the brittleness and the crack growth rate of modified amorphous oxide systems.

Automated summary

Reactive classical molecular dynamics simulations were used to analyze the fracture mechanisms at the molecular scale in sodium silicate glasses. The study found a correlation between crack propagation and energy dissipation, with systems exhibiting higher crack propagation showing less energy dissipation. The high sodium mobility near the crack tip enables energy dissipation without requiring the formation of structural defects.