@article{prerRoh19,
langid = {english},
title = {Study of Ice Nucleation on Silver Iodide Surface with
Defects},
issn = {0026-8976, 1362-3028},
doi = {10.1080/00268976.2019.1657599},
abstract = {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 βAgI (0001 plane) surface is
investigated by molecular dynamics simulation at a temperature
of 240 K. For systems with α {$>$} 0.67, 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 (α = 0.833) 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.},
journaltitle = {Molecular Physics},
shortjournal = {Molecular Physics},
date = {2019-08-25},
pages = {1-13},
keywords = {journal},
author = {{Prerna} and Goswami, Rohit and Metya, Atanu K. and
Shevkunov, S. V. and Singh, Jayant K.},
}