|Feb20-12, 12:29 PM||#1|
Analytical expression for formation energy
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  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 ?
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