On Understanding Stacking Fault Formation in Ice

Despite dedicated efforts aimed at revealing possible molecular structures of the ice defects associated with stacking faults in ice (I), these molecular arrangements have remained a puzzle. Here we demonstrate how the reorganization of water molecules on different faces of ice (I) can facilitate formation of stacking faults within a crystal. We show that a pair of point defects can manifest a particular combination of coupled five- and eight-membered rings (5-8 rings). These structural motifs can facilitate a shift in layers within an ice (I) crystal, thereby inducing stacking faults. Furthermore, the presence of molecular solutes such as methane at the ice interface appears to trigger the formation of coupled 5-8 rings. The observation of such coupled 5-8 ring defects provides insights into the possible molecular mechanisms of stacking fault formation in ice (I) and has implications for ice crystal growth phenomenology and the consequent physical and chemical properties of ice.