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

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Crystalline clusters in mW water : Stability, growth, and grain boundaries. / Leoni, Fabio; Shi, Rui; Tanaka, Hajime; Russo, John.

In: Journal of Chemical Physics, Vol. 151, No. 4, 044505, 29.07.2019.

Research output: Contribution to journalArticle

Harvard

Leoni, F, Shi, R, Tanaka, H & Russo, J 2019, 'Crystalline clusters in mW water: Stability, growth, and grain boundaries', Journal of Chemical Physics, vol. 151, no. 4, 044505. https://doi.org/10.1063/1.5100812

APA

Leoni, F., Shi, R., Tanaka, H., & Russo, J. (2019). Crystalline clusters in mW water: Stability, growth, and grain boundaries. Journal of Chemical Physics, 151(4), [044505]. https://doi.org/10.1063/1.5100812

Vancouver

Leoni F, Shi R, Tanaka H, Russo J. Crystalline clusters in mW water: Stability, growth, and grain boundaries. Journal of Chemical Physics. 2019 Jul 29;151(4). 044505. https://doi.org/10.1063/1.5100812

Author

Leoni, Fabio ; Shi, Rui ; Tanaka, Hajime ; Russo, John. / Crystalline clusters in mW water : Stability, growth, and grain boundaries. In: Journal of Chemical Physics. 2019 ; Vol. 151, No. 4.

Bibtex

@article{ca75e69f9cd44c1296030cf426d81a58,
title = "Crystalline clusters in mW water: Stability, growth, and grain boundaries",
abstract = "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.",
author = "Fabio Leoni and Rui Shi and Hajime Tanaka and John Russo",
year = "2019",
month = "7",
day = "29",
doi = "10.1063/1.5100812",
language = "English",
volume = "151",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics (AIP)",
number = "4",

}

RIS - suitable for import to EndNote

TY - JOUR

T1 - Crystalline clusters in mW water

T2 - Stability, growth, and grain boundaries

AU - Leoni, Fabio

AU - Shi, Rui

AU - Tanaka, Hajime

AU - Russo, John

PY - 2019/7/29

Y1 - 2019/7/29

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85070062551&partnerID=8YFLogxK

U2 - 10.1063/1.5100812

DO - 10.1063/1.5100812

M3 - Article

C2 - 31370527

AN - SCOPUS:85070062551

VL - 151

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 044505

ER -