Crystalline clusters in mW water: Stability, growth, and grain boundaries

Fabio Leoni, Rui Shi, Hajime Tanaka, John Russo

Research output: Contribution to journalArticle (Academic Journal)peer-review

12 Citations (Scopus)
244 Downloads (Pure)


With numerical simulations of the mW model of water, we investigate the energetic stability of crystalline clusters both for Ice I (cubic and hexagonal ice) and for the metastable Ice 0 phase as a function of the cluster size. Under a large variety of forming conditions, we find that the most stable cluster changes as a function of size: at small sizes, the Ice 0 phase produces the most stable clusters, while at large sizes, there is a crossover to Ice I clusters. We further investigate the growth of crystalline clusters with the seeding technique and study the growth patterns of different crystalline clusters. While energetically stable at small sizes, the growth of metastable phases (cubic and Ice 0) is hindered by the formation of coherent grain boundaries. A fivefold symmetric twin boundary for cubic ice, and a newly discovered coherent grain boundary in Ice 0, promotes cross nucleation of cubic ice. Our work reveals that different local structures can compete with the stable phase in mW water and that the low energy cost of particular grain boundaries might play an important role in polymorph selection.

Original languageEnglish
Article number044505
Number of pages14
JournalJournal of Chemical Physics
Issue number4
Publication statusPublished - 29 Jul 2019


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