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.
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21 February 2017
Research Article|
February 15 2017
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
Michael Ambler;
Michael Ambler
1Department of Physics,
University of Warwick
, Coventry CV4 7AL, United Kingdom
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Bart Vorselaars
;
Bart Vorselaars
a)
1Department of Physics,
University of Warwick
, Coventry CV4 7AL, United Kingdom
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Michael P. Allen
;
Michael P. Allen
1Department of Physics,
University of Warwick
, Coventry CV4 7AL, United Kingdom
2
H. H. Wills Physics Laboratory
, Royal Fort, Tyndall Avenue, Bristol BS8 1TL, United Kingdom
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David Quigley
David Quigley
b)
1Department of Physics,
University of Warwick
, Coventry CV4 7AL, United Kingdom
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Michael Ambler
1
Bart Vorselaars
1,a)
Michael P. Allen
1,2
David Quigley
1,b)
1Department of Physics,
University of Warwick
, Coventry CV4 7AL, United Kingdom
2
H. H. Wills Physics Laboratory
, Royal Fort, Tyndall Avenue, Bristol BS8 1TL, United Kingdom
a)
Current address: School of Mathematics and Physics, University of Lincoln, Lincolnshire LN6 7TS, United Kingdom.
J. Chem. Phys. 146, 074701 (2017)
Article history
Received:
November 08 2016
Accepted:
January 26 2017
Citation
Michael Ambler, Bart Vorselaars, Michael P. Allen, David Quigley; 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. J. Chem. Phys. 21 February 2017; 146 (7): 074701. https://doi.org/10.1063/1.4975776
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