Register to reply

Analytical expression for formation energy

by MrFrenkel
Tags: analytical, energy, expression, formation
Share this thread:
MrFrenkel
#1
Feb20-12, 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,
Phys.Org News Partner Physics news on Phys.org
Working group explores the 'frustration' of spin glasses
New analysis of oxide glass structures could guide the forecasting of melt formation in planetary interiors
Scientists characterize carbon for batteries

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 electro-field around rectangle waveguide? Classical Physics 1