Analytical expression for formation energyby MrFrenkel Tags: analytical, energy, expression, formation 

#1
Feb2012, 12:29 PM

P: 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, 


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