[lammps-users] Molecular dynamics simulation of mixed MD+MC of medium entropy alloy

Dear LAMMPS developers,
Hi!My name is Xue Baoshuai. I have recently been working on the molecular dynamics of mixed MD+MC of entropy alloy CrCoNi.I compiled the VCSGC-LAMMPS package developed by Paul Erhart into LAMMPS.This package is mainly used to study the formation of precipitated phase of alloy.I used this molecular dynamics simulation to simulate the formation of Al precipitates in entropy alloys.Firstly, through the function of fix atom / swap in lammps, I carry out the simulation of hybrid molecular dynamics shoes and Monte Carlo by outputting the initial chemical potential, and obtain a new atomic model by partial atomic exchange.Multiple optimization. I measured the entropy alloy crconi in the recent group The chemical potentials of Al, Cr, Co. and Ni are 27.69ev, 3.9653ev, 7.8441ev and 5.0697ev, respectively.The chemical potential difference of Ni-Al, Ni-Cr and Ni-Co is 22.6214eV, -1.1044eV and 2.7744 eV, respectively.I compiles the VCSGC-LamMPS package to introduce the chemical potential difference for the study of the Al precipitates of the entropy alloy CrCoNi. However, by regulating the total number and concentration of atoms moving in an MC, The molecular dynamics simulation of the exchange of mixed MD+MC with variance constraint for 3 times in the final atomic model from the initial atomic model of 1 element to the atomic model of 2 elements. However, there is no atomic model to form the desired quaternary alloy system.I wonder if you could give me some advice about this program code some local revision suggestions.I have attached the simulation results and in files related to this program and me.
Look forward to your busy schedule.

Dear Xue
I hesitate to reply because I am definitely not the most qualified person to answer your question. But I suspect it would be difficult for anyone to answer your question. In my opinion your question has so many details that I could not understand what you want.

Are you asking how to prepare a LAMMPS DATA file for a quaternary alloy?

If your question is specific to the VCSGC-LAMMPS package, I would also reach out to the authors of that package. (If you create gitlab account and post a question at gitlab, that will probably get their attention.)


There are two significant problems with your email.

  • you are discussing your research and want to get advice on how to improve it or how to adjust the add-on code to LAMMPS you are using.
  • you are using a software that is not part of LAMMPS.

In both cases, this is the wrong forum. Any discussion about the specifics of your research is a topic for a discussion with your adviser/supervisor/collaborator etc. i.e. somebody that is familiar and interested in the specifics of your research. The chance to find this on a mailing list dedicated to the software is miniscule. If you had spent a little time reading about the list and through the mailing list archives, you should have seen what typical discussions are about and how requests for advice on research problems are being responded to.
Also, you are using a software that is not part of the LAMMPS distribution, that thus none of the LAMMPS developers and (most likely) also none of the other subscribers to the mailing list are familiar with. In addition, you are not very specific in what kind of changes you are looking for (outside of something that gives you the correct/expected results). So how should somebody give any useful advice?

As Andrew already mentioned, your best chances are with contacting the authors of the software, but even then chances are high that you will not get much useful advice unless you ask for something simpler and do not simply write an email that immediately jumps into the specifics of your research and doesn’t explain much in more general terms and familiarizes people in a more gentle fashion with what you are asking for.