[Pw_forum] chemical potential of an element

vicky singh kirtinandan07 at gmail.com
Fri May 4 06:21:54 CEST 2012


Dear all,

   I am calculating the substitutional formation energy of Ni- based system
to study the partitioning behavior of the alloying elements. this just
means that i need to find the preferential position of alloying element
within the system based on the minimizing the total energy of the system.
there i need to calculate the chemical potential of elements such as Ni,
Al, W etc. can any body suggest how to calculate it or is it the same as
energy per atom of the bulk structure.

    Also if i am studying FCC system then, for e.g. W, do i need to
calculate the energy for stable BCC W or i should do calculation for FCC W.

regards

vicky singh
Research student
Bangalore
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120504/c6663c15/attachment.html>


More information about the users mailing list