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research article

Extracting the interfacial free energy and anisotropy from a smooth fluctuating dividing surface

Baldi, Edoardo  
•
Ceriotti, Michele  
•
Tribello, Gareth A.
2017
Journal of Physics: Condensed Matter

Interfaces between different materials and phases play a crucial role in many physical and chemical phenomena. When performing simulations of matter at the atomic scale, however, it is often not trivial to characterize these interfaces, particularly when they are rough or diffuse. Here we discuss a generalization of a construction, due to Willard and Chandler, that allows one to obtain a smooth dividing surface that follows the irregular, ever changing shape of these fluctuating interfaces. We show how this construction can be used to study the surface that separates a solid material from its melt and how analyses of the Fourier modes for the capillary fluctuations of this instantaneous dividing surface can be performed. This particular analysis is useful as one can compute the specific free energy excess of the interface, and its dependence on orientation relative to the bulk phases, from the average amplitude of the Fourier modes. We therefore discuss the efficiency of this approach, both in terms of system size and statistical sampling.

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Type
research article
DOI
10.1088/1361-648X/aa893d
Web of Science ID

WOS:000412411000001

Author(s)
Baldi, Edoardo  
•
Ceriotti, Michele  
•
Tribello, Gareth A.
Date Issued

2017

Publisher

Iop Publishing Ltd

Published in
Journal of Physics: Condensed Matter
Volume

29

Issue

44

Article Number

445001

Subjects

interface properties

•

MD simulations

•

method development

•

free energy

•

anisotropy

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
November 8, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/141917
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