12/17 06:31, ankur agrawal wrote:
I am facing a problem in making a alloy EAM potential
for Ni-Co by using the individual element EAM
potentials from NIST database, and merging them using
averaging of phi interactions
I have attached the 2 individual EAM potential files.
For combining them, I copy pasted them one below the
another. Another thing that I kept in mind was that the
Nr phi terms were removed from their place in individual
potentials and added at last along with phi 2-1
calculated by averaging in excel.
merging potentials is not a kind of a black magic... I'll be
surprise that a "simple" copy-paste + averaging will ever give you a
decent physical result!
One of the problems is that in this setfl format, we
are allowed to specify Npho, dpho, Nr and dr only once in
the beginning. They will be same for all the elements
But, the individual files for Ni and Co that are available
on NIST have different values of these distances dr and
dpho. In these case how to mix these potentials?
For time being I just used the values of Co in the file, but I
am getting errors ( lost atoms) while relaxing the alloy
structure. I think this is a bad potential that I have
Can somebody please guide me on mixing EAM
potentials to create alloy potential?
Do you have a paper describing such a procedure? Then follow it.
Btw, generating new potentials is a (very) complex task, that can
take years! This is not something that has to be on a mailing list.
Discuss with your supervisor(s), teacher or colleagues who have
already an experience in this task.
Dual Degree Student
Indian Institute of