Study of ice nucleation on silver iodide surface with defects

• Published in: Molecular physics 2019-12, Vol.117 (23-24), p.3651-3663
• Main Authors: Prerna, Goswami, Rohit, Metya, Atanu K., Shevkunov, S. V., Singh, Jayant K.
• Format: Article
• Language: English
• Subjects: Cages; Crystal defects; Crystallization; Defects; Diamonds; Dynamic stability; Heterogeneous ice nucleation; Hydrogen bonds; Ice formation; Molecular dynamics; Network topologies; Nucleation; Silver; silver iodide; Stacking; Surface defects; Surface layers; topology
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2019.1657599

In this work, we have considered the crystallisation behaviour of supercooled water in the presence of surface defects of varying size (surface fraction, α from 1 to 0.5). Ice nucleation on Ag exposed β-AgI (0001 plane) surface is investigated by molecular dynamics simulation at a temperature of 240 K. For systems with , the surface layers crystallise within 150 ns. In the system with defects, we observe two distinct stacking patterns in the layers near the surface and find that systems with AA stacking cause a monotonic decrease in the early nucleation dynamics with an increase in defect size. Where AB stacking ( ) is observed, the effect of the defect is diminished and the dynamics are similar to the plain AgI surface. This is supported by the variation in the orientational dynamics, hydrogen bond network stability, and tetrahedrality with respect to the defects. We quantify results in terms of the network topology using double-diamond cages (DDCs) and hexagonal cages (HCs). The configurations of the initially formed layers of ice strongly affect the subsequent growth even at long timescales. We assert that the retarded ice growth due to defects can be explained by the relative increase in DDCs with respect to HCs.