DOI: 10.1063/1.4975776. Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method

Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method

10.1063/1.4975776

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We apply the capillary wave method, based on measurements of fluctuations in a ribbon-like interfacial geometry, to determine the solid–liquid interfacial free energy for both polytypes of ice I and the recently proposed ice 0 within a mono-atomic model of water. We discuss various choices for the molecular order parameter, which distinguishes solid from liquid, and demonstrate the influence of this choice on the interfacial stiffness. We quantify the influence of discretisation error when sampling the interfacial profile and the limits on accuracy imposed by the assumption of quasi one-dimensional geometry. The interfacial free energies of the two ice I polytypes are indistinguishable to within achievable statistical error and the small ambiguity which arises from the choice of order parameter. In the case of ice 0, we find that the large surface unit cell for low index interfaces constrains the width of the interfacial ribbon such that the accuracy of results is reduced. Nevertheless, we establish that the interfacial free energy of ice 0 at its melting temperature is similar to that of ice I under the same conditions. The rationality of a core–shell model for the nucleation of ice I within ice 0 is questioned within the context of our results.

Bibliography

Ambler, M., Vorselaars, B., Allen, M. P., & Quigley, D. (2017). Solidâliquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method. The Journal of Chemical Physics, 146(7).

Authors 4

Michael Ambler (first)
Bart Vorselaars (additional)
Michael P. Allen (additional)
David Quigley (additional)

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Dates

Type	When
Created	8 years, 6 months ago (Feb. 15, 2017, 10:20 a.m.)
Deposited	2 years, 1 month ago (June 25, 2023, 8:45 p.m.)
Indexed	3 weeks, 4 days ago (July 30, 2025, 7:08 a.m.)
Issued	8 years, 6 months ago (Feb. 15, 2017)
Published	8 years, 6 months ago (Feb. 15, 2017)
Published Online	8 years, 6 months ago (Feb. 15, 2017)
Published Print	8 years, 6 months ago (Feb. 21, 2017)

Funders 1

Engineering and Physical Sciences Research Council 10.13039/501100000266
Region: Europe
gov (National government)
Labels4
1. UKRI Engineering and Physical Sciences Research Council
2. Engineering and Physical Sciences Research Council - UKRI
3. Engineering & Physical Sciences Research Council
4. EPSRC
Awards1
1. EP/H00341X/1

BibTeX

@article{Ambler_2017, title={Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method}, volume={146}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4975776}, DOI={10.1063/1.4975776}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ambler, Michael and Vorselaars, Bart and Allen, Michael P. and Quigley, David}, year={2017}, month=feb }

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