Register to reply 
Analytical expression for formation energy 
Share this thread: 
#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, 


Register to reply 
Related Discussions  
Analytical expression of the impedance of a CPW ground  General Physics  0  
Analytical expression of the excited landau level wave functions  Quantum Physics  0  
Multiplier circuit  analytical expression  Electrical Engineering  1  
Analytical expression of the fourier transform.  Introductory Physics Homework  0  
Analytical expression for electrofield around rectangle waveguide?  Classical Physics  1 