Surface energy of slab

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1

Dear all

I want to find the surface energy of a slab at different temperatures, I have calculated the bulk energies at each temperature by applying PBCs, and have the total energy value of the slab with the vacuum layer, how do i find the surface energy now.

Thanking You
Joydeep Datta
IIT Kanpur, India 208016

2

There is a compute temp/region command.

If you define a region as your “surface”

it should work if you convert temp -> energy.

Or you can look at fix ave/chunk and its

spatial binning options. It works with compute chunk/atom

which has a region option.

Steve

3

Dear all

I want to find the surface energy of a slab at different temperatures, I

let us first make certain, we talk about the same thing here. surface
energy is a rather generic term.
i am assuming that you are asking about this entity:
https://en.wikipedia.org/wiki/Surface_energy

have calculated the bulk energies at each temperature by applying PBCs, and
have the total energy value of the slab with the vacuum layer, how do i find
the surface energy now.

this description is rather vague and incomplete and in parts confusion.

would you mind explaining how you include temperature into your calculations?
and best describe your overall work flow in more detail.

axel.