Dear Trâm. <div><br></div><div>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. </div>
<div><br></div><div>Best!<br><br><div class="gmail_quote">On Tue, Jul 2, 2013 at 8:08 AM, Tram Bui <span dir="ltr"><<a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Mohnish,<div> 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?</div>
<div><br></div><div>Regards,</div>
<div>Tram</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Jun 18, 2013 at 11:56 PM, mohnish pandey <span dir="ltr"><<a href="mailto:mohnish.iitk@gmail.com" target="_blank">mohnish.iitk@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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).<br>
</div><div class="gmail_extra"><br><br><div class="gmail_quote"><div><div>On Wed, Jun 19, 2013 at 12:13 AM, Tram Bui <span dir="ltr"><<a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div dir="ltr">Dear All Users,<div> 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 (<a href="http://mpdc.mae.cornell.edu/Courses/MAE715/Symposium12/NiniMunoz-Paper.pdf" target="_blank">http://mpdc.mae.cornell.edu/Courses/MAE715/Symposium12/NiniMunoz-Paper.pdf</a>), 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.</div>
<div><br></div><div>Regards,<br clear="all"><div><br></div>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br>
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<br clear="all"><br>-- <br><div dir="ltr">Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>
Mohnish Pandey,<br>PhD Student,<br>Center for Atomic-scale Materials Design,<br>Department of Physics,<br>Technical University of Denmark<br><div>-----------------------------------------------------------------</div></div>
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