I am trying to study the crystallization of CoCrFeNni alloy based on Meam potential taken from NIST repository. I have used the melt quench method and trying to anneal it so that it replicates my experimental observation. It is in film form and starts crystallizing around 350C but in MD, it didn’t crystallize till 400C, even though i added 25A vaccuum both side to replicate film dynamics. what am i suppose to do? Can anyone give any idea?
You cannot fully replicate you experimental setup since you can neither model the length nor the time scale of your experiment. Crystallization is an activated process and thus subject to significant finite size effects and lack of suitable nucleation events due to the short time.
How well a specific potential can represent a specific material property is also difficult to predict unless the parameter set has been specifically parameterized to represent that property well.