Analytical expression for formation energy

[MrFrenkel]

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,

 

[eljose79]

Hi there,

It sounds like you are on the right track with your approach to calculating the formation energy of an interstitial in FCC metal using Molecular Dynamics. However, I can understand your frustration in not being able to find the analytical expressions you need for comparison.

One possible resource you could try is the book "Introduction to Solid State Physics" by Charles Kittel. It covers various aspects of solid state physics, including interstitials in metals. Another option could be to consult with a materials physicist or chemist who may have more experience and knowledge in this specific area. They may be able to point you towards the appropriate analytical expressions or provide guidance on how to obtain them.

I hope this helps and good luck with your research!