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
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