[Pw_forum] Compare stability of interface and define work of separation?

[Yue-Wen Fang]

Dear all,

I have several physical questions about interface calculation.

No.1. I constructed a *super-lattice A* consisting of M slab and N slab,
while *a super-lattice B* consisting of M, N and L slab. The L slab is *a
diffusion layer* where one of the ions in M *substitute* a type of ion in N
completely. The question is how to compare the *stability* of super-lattice
A and super-lattice B by calculating. （M and N are both *oxides*）

No. 2. Relating to the previous question, I think *work of separation* may
explain the stability of interface. However, I find it difficult to define
work of separation in these two models.

Any suggestion is appreciated.

Best regards!
-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130929/4b57d04c/attachment.html>