I am working on a project with Cr2O3 system using the molecular dynamics simulation. I searched as many papers as I can to look for the Buckingham potential parameters of Cr2O3 system. The parameters for Cr-O and O-O are well given in almost all papers, but the Cr-Cr is not given. While my simulations stops because of the error "All pair coeffs are not set" if the Cr-Cr parameters are not given. But it looks like in the published papers, the Cr-Cr Buckingham potential parameter is not needed. Is there any suggestion on this problem? Thank you all very much!
Can you not simply set the scaling (energy) parameters to zero?
i.e. If U = A exp (-B r) - C/r^6 then set A = C = 0
Dear Dr. Alderman,
Thank you very much for your answer. I have a further question about it. If I set A = C = 0, does it mean that there is no interaction between the Cr and Cr, will the simulation still yield accurate result? I really appreciate it If you could provide me with some explanation. Thanks!
Best,
Jiaqi
There will still be Coulomb interaction between Cr Cr pairs. But no short range forces. It sounds like your literature search revealed that this is what people have done before. It is common and reasonable for oxides. If you think you need short range Cr Cr terms for some reason, then it is probably up to you to decide on the parameterization.
Dear Jiaqi Wang
I'm facing similar problem. If you found solution to your problem, kindly share it with us.
Cr exists in the cationic state, so if you look at the initial structure, you will find there is no cr-cr bond, which is trivial in the case of oxides. Therefore, as mentioned by others there will be no short-range interaction between them other than coulumbic. So, you can safely put A=C=0 and B=some finite number (doesn't matter).
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