Hello everyone!
I am new to the ATAT Package, i want to know if we generate a fcc sqs for the composition (Fe 0.25, Ni 0.25, Cr 0.25, Co 0.25) for lets say 250 atoms so as to maintain equi-length sqs cell?
Does SQS takes into account entropic and enthalpic contributions for a particular configuration?
Is it possible to use best sqs structures in MD and replicate the box in some direction and minimize it?
Is SQS better than generating random structures using set type commands in lammps?
What should be the strategy to generate equilength SQSCell?
I know these may be trivial for folks to answer?
Thanks,
Mayank
Thanks so much… for the reply…it do clear lots of doubt.
My question is how it accounts for enthalpic contributions? If i wants to read that; kindly suggest;
Also is it possible to quantify these contributions?
I want to use SQS in lammps; will it be better than random generation command in lammps?
better i mean to say in predicting disordered alloys properties?