Ice caps and glaciers cover 7% of the Earth, greater than the land area of Europe and North America combined, and play an important role in global climate. The small-scale failure mechanisms of ice fracture, however, remain largely elusive. In particular, little understanding exists about how the presence and concentration of carbon dioxide molecules, a significant component in the atmosphere, affects the propensity of ice to fracture. Here we use atomic simulations with the first-principles based ReaxFF force field capable of describing the details of chemical reactions at the tip of a crack, applied to investigate the effects of the presence of carbon dioxide molecules on ice fracture. Our result shows that increasing concentrations of carbon dioxide molecules significantly decrease the fracture toughness of the ice crystal, making it more fragile. Using enhanced molecular sampling with metadynamics we reconstruct the free energy landscape in varied chemical microenvironments and find that carbon dioxide molecules affect the bonds between water molecules at the crack tip and decrease their strength by altering the dissociation energy of hydrogen bonds. In the context of glacier dynamics our findings may provide a novel viewpoint that could aid in understanding the breakdown and melting of glaciers, suggesting that the chemical composition of the atmosphere can be critical to mediate the large-scale motion of large volumes of ice.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Acoustics and Ultrasonics
- Surfaces, Coatings and Films