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Analytical expression for formation energy

  1. Feb 20, 2012 #1
    Hey folks,

    I'm using Molecular Dynamics to calculate the formation energy of an interstitial in FCC metal.
    Basically what I did is to minimize the perfects structure, and then find the minimized energy of the lattice with [100] dumbbell interstitial, to get the difference in energies.

    I want to compare the result to analytical solution by calculating the two energies with local density dependent interaction energies, but I haven't found these expressions in Ashcroft nor Kittel.

    Since i'm not a Materials Physicist\Chemist, I'm quite stuck... Does any of you know where I can find the appropriate analytical expressions ?

    Thanks,
     
  2. jcsd
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