[lammps-users] Interatomic potential for Ti-Cr


I am using the LAMMPS version 29Oct2020. I am trying to perform the addition to Al and Ti atoms into a CoCrNi medium-entropy alloy using a hybrid MD/MC simulation. I have managed to find the interatomic potentials for the interactions for all the metals involved except for the one between Titanium and Chromium. I have checked online and found a paper that talks about the potential parameters involved in the interaction between Ti and Cr, but I wasn’t able to find a potential file there. This is the aforementioned paper : 'Ding, Shoubing, et al. “Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems.Frontiers in Chemistry 9 (2021). I checked NIST’s Interatomic potential repository and the Google sites interatomic potential repository but to no avail. I am not asking to be provided a potential, but I would be grateful if I could get suggestions as to how I could obtain it. Thank you.


You have the publication, so you have the authors of the paper that you can contact. Either they generated the parameters themselves or there should be a reference where they obtained the parameters. Please note that with MEAM a basic set of parameters are already embedded in the distributed library.meam file. Since it is a recent paper, chances are high that the corresponding authors can be reached at their provided contact info and thus it should be easy to get to know what you need to know.