Question on how to calculate bond energy in crystal.

[leoant]

Dear all:
Since bond energies in crystal are very important in say single crystal growth theory, and it seems very difficult to do such calculations. However, can someone give me some hints on this task, or if there is a perfect solution, please let me know.
Sincerely
Hongbin Zhang

 

[Dr Transport]

Look at Born and Huang's book, Dynamical Theory of Crystal Lattices for a good start.

 

[armandowww]

Dear friend
your question is very important. But you know nature is complicate, so you have to simplify your request, because is not possible find an equation definitive.

 

[marlon]

Dear all:
Since bond energies in crystal are very important in say single crystal growth theory, and it seems very difficult to do such calculations. However, can someone give me some hints on this task, or if there is a perfect solution, please let me know.
Sincerely
Hongbin Zhang

Could you explain into a little more detail, within what context you are doing such calculations ? I mean, do you work with certain experimental data as an input for your calculations, or is this just work of theoretical nature ?

You can "easily" do this job by means of ab initio modelling based upon DFT...Do you use such modeling software (siesta, abinit, castep,...) ?

regards
$
marlon

 

[H. L. Yu]

Dear all:
I want to calculate the C-C bond energy of diamond. But I don't kown how to calculate the bond energy by DFT. Can you tell me? Thanks a lot.

H. L. Yu