[Pw_forum] Binding energy of an interface

[Nguyen Chuong]

Dear Trâm.

Theo mình được biết để tính energy binding trong 1 hệ có thể sử dụng theo
cách tính energy adsorption của từng ngtu. Ví dụ, để tính NL adsorption của
hệ graphene/substrate thì có thể sử dụng công thức tính:  Ead(atom) =
(Einterface - Egraphene - Esubstrate)/số atoms trên tấm graphene đó. Còn về
NL liên kết, thì đó chính là NL trên toàn bộ tấm graphene, tức là sẽ k cần
chia cho số atoms trong công thức trên.

Best!

On Tue, Jul 2, 2013 at 8:08 AM, Tram Bui <trambui at u.boisestate.edu> wrote:

> Dear Mohnish,
>         Thank you so much for your information. By any chance, if you have
> any reference works that mention about this. Would you please direct me to
> them?
>
> Regards,
> Tram
>
>
> On Tue, Jun 18, 2013 at 11:56 PM, mohnish pandey <mohnish.iitk at gmail.com>wrote:
>
>> 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
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Regards,
>> MOHNISH,
>> -----------------------------------------------------------------
>> Mohnish Pandey,
>> PhD Student,
>> Center for Atomic-scale Materials Design,
>> Department of Physics,
>> Technical University of Denmark
>> -----------------------------------------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Nguyen Van Chuong
Department of Physics,
Don State Technical University.
Rostov on Don, Russia
Group Graphene
Email: chuongnguyen11 at gmail.com or cpuphys86 at gmail.com
Phone mobile: +7 909 434 11 13
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130702/cca8d86a/attachment.html>