Interfacial Tension between Solid-liquid Interface

Science Talk
1

Hi everyone,

I am currently working on calculating interfacial tensions at the liquid-vapor and solid-liquid interfaces. Initially, I followed the IK method to calculate interfacial tension from the pressure tensor for the liquid-vapor interface, and the results were consistent with literature values. However, when I attempted the same procedure for the solid-liquid interface (Ar-Pt), I obtained different results.

I then came across the Test Area Method (TAM) and discovered that the fep/ta function could be used to calculate the interfacial tension. Additionally, I found the Shuttleworth equation, which relates surface tension to surface energy, which implies in case of solid-liquid, these two are not the same

Now, I have the following doubts:

  1. If I have a system involving solid-liquid-vapor interfaces (as shown in the picture), and I apply the fep/ta method, will it provide the overall surface free energy of the system? In other words, would it be the sum of:
    Surface free energy for solid-liquid interface and Surface tension for liquid-vapor interface?
    image

  2. Is the IK method applicable for calculating interfacial tension at the solid-liquid interface(Ar-Pt)?

  3. Or can you suggest any other better method for calculating surface tension in solid-liquid interface?

image
I found in one literature that TA method is providing the left side value of this equation. Now, when I applying IK method, is it giving the first value of right side?

I would appreciate any insights or guidance from your experience with these methods.

2

This post is about the science you want to implement and NOT about LAMMPS. The fact that you want to use LAMMPS in those simulations is irrelevant.

Thus, it is off-topic for any of the LAMMPS categories. I will move it to “Science Talk” instead, which is the the right place to discuss such matters. Please also note, that chances to find somebody in an online forum that is familiar with the specifics of your research interests is generally low unless you want to do something that is very common. Thus your chances of having a productive discussion are best when talking with people that have an interest in your research, like your adviser, colleagues and alike.