[Pw_forum] Binding energy of an interface

[mohnish pandey]

The interfacial energy of the system will be E_{interfacial} = E_{ fcc-ZrH
[111]  + Zr [0001] } - E_{ fcc-ZrH [111] } - E_{ Zr [0001] }. So it will be
the difference in total energy of your combined system(the slab containing
both ZrH and Zr here) minus sum of total energy of the individual
systemv(individual slab).


On Wed, Jun 19, 2013 at 12:13 AM, Tram Bui <trambui at u.boisestate.edu> wrote:

> Dear All Users,
>      Would you please give me some suggestion on how to obtain a correct
> formula to determine the binding energy of an interface between two
> materials? I have a system  including the interface of fcc-ZrH [111] and
> hcp Zr [0001]. I have obtained the total energy of this system as well as
> the energy of individual material. Based on a previous work on the similar
> matter (
> http://mpdc.mae.cornell.edu/Courses/MAE715/Symposium12/NiniMunoz-Paper.pdf),
> I try to obtain the binding energy by subtracting the total energy of the
> big system (including both ZrH and Zr with their interface) with energies
> of isolated material (like the bulk), but the result is odd. I have check
> all my calculations and find nothing wrong, so I think it might be because
> of the formula I use. It might be missing something. So if anyone can
> please give me some guidance on this, I really appreciate that.
>
> Regards,
>
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>
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-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey,
PhD Student,
Center for Atomic-scale Materials Design,
Department of Physics,
Technical University of Denmark
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