surface-energy.md

Surface Energy

Scalar Thermodynamic

The surface energy $\gamma$ ¹ can be extracted as follows.

$$ \gamma = {\frac {E_{slab}-N\cdot E_{bulk}}{2A}} $$

where $N$ is the number of atoms in the slab and $A$ is the surface area, with $E$ being the corresponding total energies. Thus one needs to have the total energy for the slab as well as the total energy for bulk material(s) in order to calculate the corresponding surface energy.

Example

The surface energy can be calculated by an appropriate Workflow using, for example Density Functional Theory.

It is presented to the user with the appearance displayed below, under the interface of the Results Tab of Job Viewer. Its final value is expressed in units of eV/Angstrom^2.

Surface energy

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Schema

The JSON schema and an example representation for this property can be found here.

Links

Footnotes

1. Wikipedia Surface Energy, Website ↩