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Defect formation energy

  1. Apr 28, 2016 #1
    When determining the formation energy associated with a point vacancy in say a monoatomic crystal - when the total energies of both perfect and defected crystals are known - how exactly is the chemical potential determined?

    Formation Energy should be given by expression

    Eform = Edefect - Eperfect - nμ
    where ;
    n = number of added/removed atoms, μ = chemical potential

    I would anticipate that given the total energies of the perfect crystal are known, the chemical potential would be given as the energy per ion of the perfect crystal.
    Otherwise, I would expect that it would be given by the total energy of either a single atom of the same species, or the total energy of a single unit cell of the crystal.

    Help with this will set me right on track.

    Edit: I am pretty sure that it is my first anticipation: calculating the defect-free supercell energy per atom
     
    Last edited: Apr 28, 2016
  2. jcsd
  3. May 3, 2016 #2
    Thanks for the post! This is an automated courtesy bump. Sorry you aren't generating responses at the moment. Do you have any further information, come to any new conclusions or is it possible to reword the post?
     
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