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Related Experiment Video

Updated: Jun 21, 2026

Nanoscale Characterization of Liquid-Solid Interfaces by Coupling Cryo-Focused Ion Beam Milling with Scanning Electron Microscopy and Spectroscopy

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Solid-liquid interface free energy in binary systems: theory and atomistic calculations for the (110) Cu-Ag

T Frolov¹, Y Mishin

¹Department of Physics and Astronomy, MSN 3F3, George Mason University, Fairfax, Virginia 22030, USA. tfrolov@gmu.edu

The Journal of Chemical Physics

|August 14, 2009

Summary

We developed new thermodynamic methods to define interface free energy and stress in nonhydrostatic solids. Simulations of Cu-Ag interfaces show these properties are sensitive to composition and highly anisotropic.

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Nanoscale Characterization of Liquid-Solid Interfaces by Coupling Cryo-Focused Ion Beam Milling with Scanning Electron Microscopy and Spectroscopy

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Published on: September 17, 2021

Area of Science:

Materials Science
Thermodynamics
Computational Materials Science

Background:

Thermodynamics of solid-liquid interfaces is crucial for material properties.
Nonhydrostatic stress in solids complicates the definition of thermodynamic potentials.
Existing models often assume hydrostatic conditions, limiting applicability.

Purpose of the Study:

To develop a thermodynamic framework for solid-liquid interfaces under nonhydrostatic stress.
To define interface free energy and interface stress in such systems.
To provide methods suitable for atomistic simulations and validate them with an application.

Main Methods:

Derivation of thermodynamic relations for interface free energy and stress.
Formulation of adsorption equations and Gibbs-Helmholtz type equations.
Application of semigrand canonical Monte Carlo simulations for the Cu-Ag (110) interface.

Main Results:

Interface free energy was defined as an excess thermodynamic potential.
Interface stress was formulated as an excess over bulk stresses, showing non-uniqueness under nonhydrostatic conditions.
Cu-Ag simulations revealed decreasing interface free energy with increasing composition difference and highly anisotropic, compressive interface stress.

Conclusions:

The developed thermodynamic framework successfully defines interface properties for nonhydrostatic solids.
Atomistic simulations confirm the theoretical predictions and highlight the anisotropic nature of interface stress.
The methods are suitable for direct application in atomistic simulations without explicit interface profile construction.