[Pw_forum] Binding energy of an interface

[Tram Bui]

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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